T991-1677 Screening compound: methyl 3-[({4-[1-(cyclopropylmethyl)-2-oxotetrahydro-1H-pyrrol-3-yl]-1,4-diazepan-1-yl}carbonyl)amino]-2-thiophenecarboxylate

T991-1677 Screening compound: methyl 3-[({4-[1-(cyclopropylmethyl)-2-oxotetrahydro-1H-pyrrol-3-yl]-1,4-diazepan-1-yl}carbonyl)amino]-2-thiophenecarboxylate
T991-1677 Screening compound: methyl 3-[({4-[1-(cyclopropylmethyl)-2-oxotetrahydro-1H-pyrrol-3-yl]-1,4-diazepan-1-yl}carbonyl)amino]-2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound T991-1677
methyl 3-[({4-[1-(cyclopropylmethyl)-2-oxotetrahydro-1H-pyrrol-3-yl]-1,4-diazepan-1-yl}carbonyl)amino]-2-thiophenecarboxylate

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

T991-1677

Molecular Formula

C20H28N4O4S (C20 H28 N4 O4 S)

Compound Name

methyl 3-[({4-[1-(cyclopropylmethyl)-2-oxotetrahydro-1H-pyrrol-3-yl]-1,4-diazepan-1-yl}carbonyl)amino]-2-thiophenecarboxylate

IUPAC name

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

SMILES

COC(c(scc1)c1NC(N(CCC1)CCN1C(CCN1CC2CC2)C1=O)=O)=O

InChI

InChI=1S/C20H28N4O4S/c1-28-19(26)17-15(6-12-29-17)21-20(27)23-8-2-7-22(10-11-23)16-5-9-24(18(16)25)13-14-3-4-14/h6,12,14,16H,2-5,7-11,13H2,1H3,(H,21,27)/t16-/m0/s1

InChI Key

HXSNMGYEOFKRRM-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.53

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

1.841

Distribution Coefficient, logD

0.491

Water Solubility, LogSw

-2.36

Polar Surface Area

67.407

Acid Dissociation Constant (pKa)

9.79

Base Dissociation Constant (pKb)

8.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

T991-1677 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with T991-1677 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T991-1677?
Check Price and Availability of T991-1677, 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 T991-1677 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T991-1677
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T991-1677
  • 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 T991-1677 available by request