K781-1640 Screening compound: N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide

K781-1640 Screening compound: N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide
K781-1640 Screening compound: N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1640
N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide

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

K781-1640

Molecular Formula

C33H28ClF3N4O3 (C33 H28 ClF3 N4 O3)

Compound Name

N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzamide

IUPAC name

N-(5-chloro-2-methylphenyl)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[3-(trifluoromethyl)benzamido]benzamide

SMILES

Cc(ccc(Cl)c1)c1NC(c(cc1)cc(NC(c2cc(C(F)(F)F)ccc2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C33H28ClF3N4O3/c1-19-8-10-25(34)15-26(19)38-32(44)22-9-11-29(27(14-22)39-31(43)21-4-2-5-24(13-21)33(35,36)37)40-16-20-12-23(18-40)28-6-3-7-30(42)41(28)17-20/h2-11,13-15,20,23H,12,16-18H2,1H3,(H,38,44)(H,39,43)

InChI Key

RTDASENGVYZNCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093892

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

621.06

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.701

Distribution Coefficient, logD

5.781

Water Solubility, LogSw

-6.35

Polar Surface Area

63.876

Acid Dissociation Constant (pKa)

6.54

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.20

K781-1640 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 K781-1640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1640?
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What is the minimum amount of K781-1640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1640
  • 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 K781-1640 available by request