ID: ALA336324

Max Phase: Preclinical

Molecular Formula: C15H14N4O3S

Molecular Weight: 330.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Nc1nc2cc(C(=O)c3cc(CN)cs3)ccc2[nH]1

Standard InChI:  InChI=1S/C15H14N4O3S/c1-22-15(21)19-14-17-10-3-2-9(5-11(10)18-14)13(20)12-4-8(6-16)7-23-12/h2-5,7H,6,16H2,1H3,(H2,17,18,19,21)

Standard InChI Key:  XGSRCSPKGNSPMJ-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: 330.37

Molecular Weight (Monoisotopic): 330.0787

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 110.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.22

CX Basic pKa: 8.44

CX LogP: 1.96

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -1.15

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