SID26670830

ID: ALA1578997

Chembl Id: CHEMBL1578997

Cas Number: 64505-76-6

PubChem CID: 470952

Max Phase: Preclinical

Molecular Formula: C17H10ClNO4

Molecular Weight: 327.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C17H10ClNO4/c18-13-14(19-10-7-5-9(6-8-10)17(22)23)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,19H,(H,22,23)

Standard InChI Key:  NSYKJANZYWVKGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1578997

   Benzoic acid, 4-((3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)amino)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 327.72

Molecular Weight (Monoisotopic): 327.0298

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: -0.24

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -0.37

References

1. PubChem BioAssay data set, 

2. Schepetkin IA, Karpenko AS, Khlebnikov AI, Shibinska MO, Levandovskiy IA, Kirpotina LN, Danilenko NV, Quinn MT..  (2019)  Synthesis, anticancer activity, and molecular modeling of 1,4-naphthoquinones that inhibit MKK7 and Cdc25.,  183  [PMID:31563013] [10.1016/j.ejmech.2019.111719]

3. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays