K272-1045 Screening compound: 10-(3-bromophenyl)-N~13~-(4-methoxyphenyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

K272-1045 Screening compound: 10-(3-bromophenyl)-N~13~-(4-methoxyphenyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide
K272-1045 Screening compound: 10-(3-bromophenyl)-N~13~-(4-methoxyphenyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K272-1045
10-(3-bromophenyl)-N~13~-(4-methoxyphenyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-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

K272-1045

Molecular Formula

C25H22BrN3O3S (C25 H22 BrN3 O3 S)

Compound Name

10-(3-bromophenyl)-N~13~-(4-methoxyphenyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

IUPAC name

10-(3-bromophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-13-carboxamide

SMILES

CC(C(C1N2)C(Nc(cc3)ccc3OC)=O)(N(c3cccc(Br)c3)C2=S)Oc2c1cccc2

InChI

InChI=1S/C25H22BrN3O3S/c1-25-21(23(30)27-16-10-12-18(31-2)13-11-16)22(19-8-3-4-9-20(19)32-25)28-24(33)29(25)17-7-5-6-15(26)14-17/h3-14,21-22H,1-2H3,(H,27,30)(H,28,33)

InChI Key

HMMOSMLQVOZLCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15085971

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.359

Distribution Coefficient, logD

5.358

Water Solubility, LogSw

-5.41

Polar Surface Area

51.147

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

1.52

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

20.00

K272-1045 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 K272-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K272-1045?
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What is the minimum amount of K272-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K272-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K272-1045
  • 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 K272-1045 available by request