ID: ALA509714

Max Phase: Preclinical

Molecular Formula: C19H14O2S2

Molecular Weight: 338.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2sccc12

Standard InChI:  InChI=1S/C19H14O2S2/c1-21-17-9-13(11-19-15(17)5-7-23-19)3-2-12-8-16(20)14-4-6-22-18(14)10-12/h2-11,20H,1H3/b3-2-

Standard InChI Key:  UEIXPKTWNPOXRT-IHWYPQMZSA-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: 338.45

Molecular Weight (Monoisotopic): 338.0435

AlogP: 6.00

#Rotatable Bonds: 3

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 5.60

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.07

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