ID: ALA317089

Max Phase: Preclinical

Molecular Formula: C17H17N3S3

Molecular Weight: 359.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CC2=C(N=C(S)NC2c2cccs2)/C(=C/c2cccs2)C1

Standard InChI:  InChI=1S/C17H17N3S3/c1-20-9-11(8-12-4-2-6-22-12)15-13(10-20)16(19-17(21)18-15)14-5-3-7-23-14/h2-8,16H,9-10H2,1H3,(H2,18,19,21)/b11-8+

Standard InChI Key:  YNDASWLZIZPTTP-DHZHZOJOSA-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: 359.55

Molecular Weight (Monoisotopic): 359.0585

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 27.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.86

CX Basic pKa: 7.57

CX LogP: 3.26

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.22

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