ID: ALA3278437

Max Phase: Preclinical

Molecular Formula: C18H16N3O3PS

Molecular Weight: 385.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  [O-][n+]1ccccc1/C=N/NP(=S)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C18H16N3O3PS/c22-21-14-8-7-9-16(21)15-19-20-25(26,23-17-10-3-1-4-11-17)24-18-12-5-2-6-13-18/h1-15H,(H,20,26)/b19-15+

Standard InChI Key:  QSAWEEJWNCQRRK-XDJHFCHBSA-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: 385.39

Molecular Weight (Monoisotopic): 385.0650

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 69.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.98

CX Basic pKa: 0.61

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.22

Np Likeness Score: -0.41

References

1. Cates LA, Good DJ, Jones GS, Lemke TL..  (1978)  Phosphorus-nitrogen compounds. 22. Synthesis and antitumor activity of arylsulfonylhydrazone analogues.,  21  (11): [PMID:722720] [10.1021/jm00209a011]

Source

Source(1):

• Scientific Literature