ID: ALA526096

Max Phase: Preclinical

Molecular Formula: C24H31N3O4S2

Molecular Weight: 489.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC2CCCCC2)C3)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H31N3O4S2/c1-29-17-11-14(12-18(30-2)22(17)31-3)21(28)20-16-9-10-27(13-19(16)33-23(20)25)24(32)26-15-7-5-4-6-8-15/h11-12,15H,4-10,13,25H2,1-3H3,(H,26,32)

Standard InChI Key:  GLVUUJONLZKJIR-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: 489.66

Molecular Weight (Monoisotopic): 489.1756

AlogP: 4.15

#Rotatable Bonds: 6

Polar Surface Area: 86.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.85

References

1. Romagnoli R, Baraldi PG, Carrion MD, Cruz-Lopez O, Cara CL, Tolomeo M, Grimaudo S, Di Cristina A, Pipitone MR, Balzarini J, Kandil S, Brancale A, Sarkar T, Hamel E..  (2008)  Synthesis and biological evaluation of 2-amino-3-(3',4',5'-trimethoxybenzoyl)-6-substituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine derivatives as antimitotic agents and inhibitors of tubulin polymerization.,  18  (18): [PMID:18725179] [10.1016/j.bmcl.2008.08.006]

Source

Source(1):

• Scientific Literature