V012-8661 Screening compound: N~2~-ethyl-5-(4-fluorobenzyl)-4-oxo-N~2~-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

V012-8661 Screening compound: N~2~-ethyl-5-(4-fluorobenzyl)-4-oxo-N~2~-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
V012-8661 Screening compound: N~2~-ethyl-5-(4-fluorobenzyl)-4-oxo-N~2~-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V012-8661
N~2~-ethyl-5-(4-fluorobenzyl)-4-oxo-N~2~-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

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

V012-8661

Molecular Formula

C25H32FN5O4 (C25 H32 FN5 O4)

Compound Name

N~2~-ethyl-5-(4-fluorobenzyl)-4-oxo-N~2~-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

IUPAC name

3-(N-ethyl-1-{5-[(4-fluorophenyl)methyl]-4-oxo-4H5H6H7H8H-pyrazolo[15-a][14]diazepin-2-yl}formamido)-N-[(oxolan-2-yl)methyl]propanamide

SMILES

CCN(CCC(NCC1OCCC1)=O)C(c1nn(CCCN(Cc(cc2)ccc2F)C2=O)c2c1)=O

InChI

InChI=1S/C25H32FN5O4/c1-2-29(13-10-23(32)27-16-20-5-3-14-35-20)24(33)21-15-22-25(34)30(11-4-12-31(22)28-21)17-18-6-8-19(26)9-7-18/h6-9,15,20H,2-5,10-14,16-17H2,1H3,(H,27,32)/t20-/m1/s1

InChI Key

NOWAJWHWZCJACZ-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD19907389

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

485.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.775

Distribution Coefficient, logD

0.775

Water Solubility, LogSw

-2.13

Polar Surface Area

79.422

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

V012-8661 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Macl-GPIb alpha Interaction Library (22969 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with V012-8661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V012-8661?
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What is the minimum amount of V012-8661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V012-8661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V012-8661
  • 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 V012-8661 available by request