C999-1181 Screening compound: 7-[(4-bromo-3-methylphenyl)amino]-6-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

C999-1181 Screening compound: 7-[(4-bromo-3-methylphenyl)amino]-6-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
C999-1181 Screening compound: 7-[(4-bromo-3-methylphenyl)amino]-6-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C999-1181
7-[(4-bromo-3-methylphenyl)amino]-6-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

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

C999-1181

Molecular Formula

C21H18BrN3O (C21 H18 BrN3 O)

Compound Name

7-[(4-bromo-3-methylphenyl)amino]-6-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

IUPAC name

7-[(4-bromo-3-methylphenyl)amino]-6-(4-methylphenyl)-5H6H7H-pyrrolo[34-b]pyridin-5-one

SMILES

Cc(cc1)ccc1N(C(c1ncccc11)Nc(cc2)cc(C)c2Br)C1=O

InChI

InChI=1S/C21H18BrN3O/c1-13-5-8-16(9-6-13)25-20(19-17(21(25)26)4-3-11-23-19)24-15-7-10-18(22)14(2)12-15/h3-12,20,24H,1-2H3/t20-/m0/s1

InChI Key

LACINVFFWSDDPM-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14810124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.3

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.058

Distribution Coefficient, logD

5.058

Water Solubility, LogSw

-4.61

Polar Surface Area

34.299

Acid Dissociation Constant (pKa)

15.01

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

C999-1181 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C999-1181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C999-1181?
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What is the minimum amount of C999-1181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C999-1181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C999-1181
  • 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 C999-1181 available by request