ID: ALA316931

Max Phase: Preclinical

Molecular Formula: C23H25N3S

Molecular Weight: 375.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=C2\CN(C)CC3=C2N=C(S)NC3c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C23H25N3S/c1-15-4-8-17(9-5-15)12-19-13-26(3)14-20-21(24-23(27)25-22(19)20)18-10-6-16(2)7-11-18/h4-12,21H,13-14H2,1-3H3,(H2,24,25,27)/b19-12+

Standard InChI Key:  SDOOTLZSUVDCHE-XDHOZWIPSA-N

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: 375.54

Molecular Weight (Monoisotopic): 375.1769

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 27.63

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.14

CX Basic pKa: 8.03

CX LogP: 4.34

CX LogD: 4.37

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.35

References

1. El-Subbagh HI, Abu-Zaid SM, Mahran MA, Badria FA, Al-Obaid AM..  (2000)  Synthesis and biological evaluation of certain alpha,beta-unsaturated ketones and their corresponding fused pyridines as antiviral and cytotoxic agents.,  43  (15): [PMID:10956199] [10.1021/jm000038m]

2. Rajesh SM, Kumar RS, Libertsen LA, Perumal S, Yogeeswari P, Sriram D..  (2011)  A green expedient synthesis of pyridopyrimidine-2-thiones and their antitubercular activity.,  21  (10): [PMID:21498077] [10.1016/j.bmcl.2011.03.045]

Source

Source(1):

• Scientific Literature