ID: ALA3278440

Max Phase: Preclinical

Molecular Formula: C18H17N6OPS

Molecular Weight: 396.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=P(N/N=C/c1ccccn1)(N/N=C/c1ccccn1)Oc1ccccc1

Standard InChI:  InChI=1S/C18H17N6OPS/c27-26(25-18-10-2-1-3-11-18,23-21-14-16-8-4-6-12-19-16)24-22-15-17-9-5-7-13-20-17/h1-15H,(H2,23,24,27)/b21-14+,22-15+

Standard InChI Key:  GPEVRLVMLIQDDZ-NNFYUIBOSA-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: 396.42

Molecular Weight (Monoisotopic): 396.0922

AlogP: 3.33

#Rotatable Bonds: 8

Polar Surface Area: 83.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.46

CX Basic pKa: 3.34

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -0.64

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