ID: ALA346431

Max Phase: Preclinical

Molecular Formula: C21H20F3NO5S

Molecular Weight: 455.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2

Standard InChI:  InChI=1S/C21H20F3NO5S/c1-29-18-15(27)8-10-4-6-13(25-20(28)21(22,23)24)12-9-14(26)16(31-3)7-5-11(12)17(10)19(18)30-2/h5,7-9,13,27H,4,6H2,1-3H3,(H,25,28)/t13-/m0/s1

Standard InChI Key:  GNDJEEOMNARHHQ-ZDUSSCGKSA-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: 455.45

Molecular Weight (Monoisotopic): 455.1014

AlogP: 3.82

#Rotatable Bonds: 4

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.31

CX Basic pKa: 2.97

CX LogP: 3.24

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: 0.68

References

1. Muzaffar A, Brossi A, Lin CM, Hamel E..  (1990)  Antitubulin effects of derivatives of 3-demethylthiocolchicine, methylthio ethers of natural colchicinoids, and thioketones derived from thiocolchicine. Comparison with colchicinoids.,  33  (2): [PMID:2299625] [10.1021/jm00164a015]

Source

Source(1):

• Scientific Literature