ID: ALA3746053

Max Phase: Preclinical

Molecular Formula: C19H18O3S

Molecular Weight: 326.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(c1cc(OC)c(OC)c(OC)c1)c1csc2ccccc12

Standard InChI:  InChI=1S/C19H18O3S/c1-12(15-11-23-18-8-6-5-7-14(15)18)13-9-16(20-2)19(22-4)17(10-13)21-3/h5-11H,1H2,2-4H3

Standard InChI Key:  DXIMSDLHVHJUFO-UHFFFAOYSA-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: 326.42

Molecular Weight (Monoisotopic): 326.0977

AlogP: 4.99

#Rotatable Bonds: 5

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.41

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