T991-1602 Screening compound: methyl 2-({4-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-yl]-1,4-diazepane-1-carbonyl}amino)benzoate

T991-1602 Screening compound: methyl 2-({4-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-yl]-1,4-diazepane-1-carbonyl}amino)benzoate
T991-1602 Screening compound: methyl 2-({4-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-yl]-1,4-diazepane-1-carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound T991-1602
methyl 2-({4-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-yl]-1,4-diazepane-1-carbonyl}amino)benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

T991-1602

Molecular Formula

C22H30N4O4 (C22 H30 N4 O4)

Compound Name

methyl 2-({4-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-yl]-1,4-diazepane-1-carbonyl}amino)benzoate

IUPAC name

methyl 2-({4-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-yl]-14-diazepane-1-carbonyl}amino)benzoate

SMILES

COC(c(cccc1)c1NC(N(CCC1)CCN1C(CCN1CC2CC2)C1=O)=O)=O

InChI

InChI=1S/C22H30N4O4/c1-30-21(28)17-5-2-3-6-18(17)23-22(29)25-11-4-10-24(13-14-25)19-9-12-26(20(19)27)15-16-7-8-16/h2-3,5-6,16,19H,4,7-15H2,1H3,(H,23,29)

InChI Key

MSWFPRYLMDZEHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29028906

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.147

Distribution Coefficient, logD

0.798

Water Solubility, LogSw

-2.92

Polar Surface Area

66.389

Acid Dissociation Constant (pKa)

10.12

Base Dissociation Constant (pKb)

8.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

T991-1602 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with T991-1602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T991-1602?
Check Price and Availability of T991-1602, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of T991-1602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T991-1602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T991-1602
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of T991-1602 available by request