ID: ALA3582423

Max Phase: Preclinical

Molecular Formula: C23H17N2NaO3

Molecular Weight: 370.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C23H18N2O3.Na/c1-28-22-15-21(13-12-17(22)14-18(16-24)23(26)27)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-15H,1H3,(H,26,27);/q;+1/p-1/b18-14+;

Standard InChI Key:  OZWQMXABJHRPTE-LSJACRKWSA-M

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

Properties

Molecular Weight: 370.41

Molecular Weight (Monoisotopic): 370.1317

AlogP: 5.16

#Rotatable Bonds: 6

Polar Surface Area: 73.56

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.03

CX Basic pKa:

CX LogP: 5.11

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.58

References

1. Gurrapu S, Jonnalagadda SK, Alam MA, Nelson GL, Sneve MG, Drewes LR, Mereddy VR..  (2015)  Monocarboxylate transporter 1 inhibitors as potential anticancer agents.,  6  (5): [PMID:26005533] [10.1021/acsmedchemlett.5b00049]

Source

Source(1):

• Scientific Literature