ID: ALA522049

Max Phase: Preclinical

Molecular Formula: C20H25N3O4S2

Molecular Weight: 435.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=S)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1

Standard InChI:  InChI=1S/C20H25N3O4S2/c1-5-22-20(28)23-7-6-12-15(10-23)29-19(21)16(12)17(24)11-8-13(25-2)18(27-4)14(9-11)26-3/h8-9H,5-7,10,21H2,1-4H3,(H,22,28)

Standard InChI Key:  VZIYFIWZMRZRBB-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: 435.57

Molecular Weight (Monoisotopic): 435.1286

AlogP: 2.84

#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: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.95

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