C684-0093 Screening compound: N~1~-(4-chlorobenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

C684-0093 Screening compound: N~1~-(4-chlorobenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide
C684-0093 Screening compound: N~1~-(4-chlorobenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C684-0093
N~1~-(4-chlorobenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

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

C684-0093

Molecular Formula

C27H22ClN7O (C27 H22 ClN7 O)

Compound Name

N~1~-(4-chlorobenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

IUPAC name

N-[(4-chlorophenyl)methyl]-4-{9-phenyl-2457810-hexaazatetracyclo[10.4.0.0^{26}.0^{711}]hexadeca-1(16)358101214-heptaen-3-yl}butanamide

SMILES

O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c(cccc3)c3n12)NCc(cc1)ccc1Cl

InChI

InChI=1S/C27H22ClN7O/c28-20-15-13-18(14-16-20)17-29-24(36)12-6-11-23-31-32-27-34(23)22-10-5-4-9-21(22)26-30-25(33-35(26)27)19-7-2-1-3-8-19/h1-5,7-10,13-16H,6,11-12,17H2,(H,29,36)

InChI Key

ASIRDXYUSGBAKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.097

Distribution Coefficient, logD

3.684

Water Solubility, LogSw

-4.62

Polar Surface Area

68.841

Acid Dissociation Constant (pKa)

12.59

Base Dissociation Constant (pKb)

7.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

C684-0093 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C684-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C684-0093?
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What is the minimum amount of C684-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C684-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C684-0093
  • 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 C684-0093 available by request