ID: ALA3272417

Max Phase: Preclinical

Molecular Formula: C18H17N6O3PS

Molecular Weight: 428.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  [O-][n+]1ccccc1/C=N/NP(=S)(N/N=C/c1cccc[n+]1[O-])Oc1ccccc1

Standard InChI:  InChI=1S/C18H17N6O3PS/c25-23-12-6-4-8-16(23)14-19-21-28(29,27-18-10-2-1-3-11-18)22-20-15-17-9-5-7-13-24(17)26/h1-15H,(H2,21,22,29)/b19-14+,20-15+

Standard InChI Key:  WDSIOVLNPNKAAA-PXXPDPNMSA-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: 428.41

Molecular Weight (Monoisotopic): 428.0820

AlogP: 1.80

#Rotatable Bonds: 8

Polar Surface Area: 111.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.36

CX Basic pKa: 0.91

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: -0.34

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