8013-2369 Screening compound: 3-(4-bromophenyl)-1-(3-chlorophenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

8013-2369 Screening compound: 3-(4-bromophenyl)-1-(3-chlorophenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea
8013-2369 Screening compound: 3-(4-bromophenyl)-1-(3-chlorophenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2369
3-(4-bromophenyl)-1-(3-chlorophenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

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

8013-2369

Molecular Formula

C21H21BrClN5O (C21 H21 BrClN5 O)

Compound Name

3-(4-bromophenyl)-1-(3-chlorophenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

IUPAC name

3-(4-bromophenyl)-1-(3-chlorophenyl)-3-({5H6H7H8H9H-[124]triazolo[43-a]azepin-3-yl}methyl)urea

SMILES

O=C(Nc1cc(Cl)ccc1)N(Cc1nnc2n1CCCCC2)c(cc1)ccc1Br

InChI

InChI=1S/C21H21BrClN5O/c22-15-8-10-18(11-9-15)28(21(29)24-17-6-4-5-16(23)13-17)14-20-26-25-19-7-2-1-3-12-27(19)20/h4-6,8-11,13H,1-3,7,12,14H2,(H,24,29)

InChI Key

GZKSGBAGWUSJBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03459355

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.79

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.957

Distribution Coefficient, logD

4.957

Water Solubility, LogSw

-4.88

Polar Surface Area

50.682

Acid Dissociation Constant (pKa)

12.01

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8013-2369 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-2369 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-2369 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2369
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2369
  • 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 8013-2369 available by request