ID: ALA509991

Max Phase: Preclinical

Molecular Formula: C18H18ClNO2S

Molecular Weight: 311.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1N.Cl

Standard InChI:  InChI=1S/C18H17NO2S.ClH/c1-20-16-6-5-12(9-15(16)19)3-4-13-10-17(21-2)14-7-8-22-18(14)11-13;/h3-11H,19H2,1-2H3;1H/b4-3-;

Standard InChI Key:  NHOUSLDMCXHZNL-LNKPDPKZSA-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: 311.41

Molecular Weight (Monoisotopic): 311.0980

AlogP: 4.67

#Rotatable Bonds: 4

Polar Surface Area: 44.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.24

References

1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Grisolia G, Eleopra M, Rizzi M, Tolomeo M, Giannini G, Alloatti D, Castorina M, Marcellini M, Pisano C..  (2008)  Novel A-ring and B-ring modified combretastatin A-4 (CA-4) analogues endowed with interesting cytotoxic activity.,  51  (19): [PMID:18783207] [10.1021/jm8005004]

Source

Source(1):

• Scientific Literature