ID: ALA3747782

Max Phase: Preclinical

Molecular Formula: C16H18O4S

Molecular Weight: 306.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)s1

Standard InChI:  InChI=1S/C16H18O4S/c1-17-13-9-11(10-14(18-2)16(13)20-4)5-6-12-7-8-15(19-3)21-12/h5-10H,1-4H3/b6-5-

Standard InChI Key:  YDBMUVPOKANEJD-WAYWQWQTSA-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: 306.38

Molecular Weight (Monoisotopic): 306.0926

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 36.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.09

References

1. Do CV, Faouzi A, Barette C, Farce A, Fauvarque MO, Colomb E, Catry L, Berthier-Vergnes O, Haftek M, Barret R, Lomberget T..  (2016)  Synthesis and biological evaluation of thiophene and benzo[b]thiophene analogs of combretastatin A-4 and isocombretastatin A-4: A comparison between the linkage positions of the 3,4,5-trimethoxystyrene unit.,  26  (1): [PMID:26602281] [10.1016/j.bmcl.2015.11.010]

2. Faouzi A,Arnaud A,Bancet A,Barette C,Preto J,Do CV,Jordheim LP,Bousfiha Z,Nguyen TTB,Verrière M,Farce A,Fauvarque MO,Barret R,Lomberget T.  (2021)  Combretastatin A-4 sulfur-containing heterocyclic derivatives: Synthesis, antiproliferative activities and molecular docking studies.,  215  [PMID:33618157] [10.1016/j.ejmech.2021.113275]

Source

Source(1):

• Scientific Literature