D664-0131 Screening compound: 4-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}benzoic acid

D664-0131 Screening compound: 4-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}benzoic acid
D664-0131 Screening compound: 4-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D664-0131
4-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}benzoic acid

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

D664-0131

Molecular Formula

C17H17N3O3 (C17 H17 N3 O3)

Compound Name

4-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}benzoic acid

IUPAC name

4-{[(13-dimethyl-2-oxo-23-dihydro-1H-13-benzodiazol-5-yl)methyl]amino}benzoic acid

SMILES

CN(c(ccc(CNc(cc1)ccc1C(O)=O)c1)c1N1C)C1=O

InChI

InChI=1S/C17H17N3O3/c1-19-14-8-3-11(9-15(14)20(2)17(19)23)10-18-13-6-4-12(5-7-13)16(21)22/h3-9,18H,10H2,1-2H3,(H,21,22)

InChI Key

MYYBDOQAPQNZMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13370245

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.555

Distribution Coefficient, logD

0.160

Water Solubility, LogSw

-2.61

Polar Surface Area

56.566

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

1.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

D664-0131 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Aging Library (44940 compounds)

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

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D664-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D664-0131?
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What is the minimum amount of D664-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D664-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D664-0131
  • 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 D664-0131 available by request