ID: ALA422269

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S

Molecular Weight: 329.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1

Standard InChI:  InChI=1S/C16H15N3O3S/c1-9(2)22-16(21)19-15-17-11-6-5-10(8-12(11)18-15)14(20)13-4-3-7-23-13/h3-9H,1-2H3,(H2,17,18,19,21)

Standard InChI Key:  HAURTFWZAGOIQC-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: 329.38

Molecular Weight (Monoisotopic): 329.0834

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 84.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 3.34

CX LogP: 3.95

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -1.51

References

1. Kruse LI, Ladd DL, Harrsch PB, McCabe FL, Mong SM, Faucette L, Johnson R..  (1989)  Synthesis, tubulin binding, antineoplastic evaluation, and structure-activity relationship of oncodazole analogues.,  32  (2): [PMID:2913301] [10.1021/jm00122a020]

Source

Source(1):

• Scientific Literature