P221-1079 Screening compound: methyl 3-phenyl-3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate

P221-1079 Screening compound: methyl 3-phenyl-3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate
P221-1079 Screening compound: methyl 3-phenyl-3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound P221-1079
methyl 3-phenyl-3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate

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

P221-1079

Molecular Formula

C22H24N4O3S (C22 H24 N4 O3 S)

Compound Name

methyl 3-phenyl-3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate

IUPAC name

methyl 3-phenyl-3-{[2-(thiophen-2-yl)-4H5H6H7H8H-pyrazolo[15-a][14]diazepine-5-carbonyl]amino}propanoate

SMILES

COC(CC(c1ccccc1)NC(N1Cc2cc(-c3cccs3)nn2CCC1)=O)=O

InChI

InChI=1S/C22H24N4O3S/c1-29-21(27)14-18(16-7-3-2-4-8-16)23-22(28)25-10-6-11-26-17(15-25)13-19(24-26)20-9-5-12-30-20/h2-5,7-9,12-13,18H,6,10-11,14-15H2,1H3,(H,23,28)/t18-/m0/s1

InChI Key

BMOUIBFVRVQKFE-SFHVURJKSA-N

MDL Number (MFCD)

MFCD27569722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.434

Distribution Coefficient, logD

3.434

Water Solubility, LogSw

-3.77

Polar Surface Area

61.788

Acid Dissociation Constant (pKa)

14.63

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

P221-1079 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with P221-1079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P221-1079?
Check Price and Availability of P221-1079, 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 P221-1079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P221-1079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P221-1079
  • 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 P221-1079 available by request