ID: ALA130169

Max Phase: Preclinical

Molecular Formula: C16H13N3O5S

Molecular Weight: 359.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H13N3O5S/c1-24-16(23)19-15-17-10-3-2-9(6-11(10)18-15)14(22)12-4-8(7-25-12)5-13(20)21/h2-4,6-7H,5H2,1H3,(H,20,21)(H2,17,18,19,23)

Standard InChI Key:  XEOMNHSYWULZPF-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: 359.36

Molecular Weight (Monoisotopic): 359.0576

AlogP: 2.66

#Rotatable Bonds: 5

Polar Surface Area: 121.38

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa: 3.24

CX LogP: 2.43

CX LogD: -0.34

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.00

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