P221-1049 Screening compound: methyl 3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}thiophene-2-carboxylate

P221-1049 Screening compound: methyl 3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}thiophene-2-carboxylate
P221-1049 Screening compound: methyl 3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound P221-1049
methyl 3-{[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}thiophene-2-carboxylate

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

P221-1049

Molecular Formula

C18H18N4O3S2 (C18 H18 N4 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

COC(c(scc1)c1NC(N1Cc2cc(-c3cccs3)nn2CCC1)=O)=O

InChI

InChI=1S/C18H18N4O3S2/c1-25-17(23)16-13(5-9-27-16)19-18(24)21-6-3-7-22-12(11-21)10-14(20-22)15-4-2-8-26-15/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,19,24)

InChI Key

UWLUWXQOXFRGDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27569720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.107

Distribution Coefficient, logD

3.106

Water Solubility, LogSw

-3.36

Polar Surface Area

61.751

Acid Dissociation Constant (pKa)

9.99

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

P221-1049 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with P221-1049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P221-1049?
Check Price and Availability of P221-1049, 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 P221-1049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P221-1049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P221-1049
  • 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 P221-1049 available by request