ID: ALA383425

Max Phase: Preclinical

Molecular Formula: C18H13N5O6S

Molecular Weight: 427.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)c2ncccn2)cc1

Standard InChI:  InChI=1S/C18H13N5O6S/c24-16(14-4-1-2-5-15(14)23(26)27)22-17(25)21-12-6-8-13(9-7-12)30(28,29)18-19-10-3-11-20-18/h1-11H,(H2,21,22,24,25)

Standard InChI Key:  HYJOFDMVPUFGGJ-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: 427.40

Molecular Weight (Monoisotopic): 427.0587

AlogP: 2.18

#Rotatable Bonds: 5

Polar Surface Area: 161.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.27

CX Basic pKa:

CX LogP: 2.37

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.83

References

1. Hallur G, Jimeno A, Dalrymple S, Zhu T, Jung MK, Hidalgo M, Isaacs JT, Sukumar S, Hamel E, Khan SR..  (2006)  Benzoylphenylurea sulfur analogues with potent antitumor activity.,  49  (7): [PMID:16570932] [10.1021/jm051261s]

Source

Source(1):

• Scientific Literature