ID: ALA3278435

Max Phase: Preclinical

Molecular Formula: C18H17N6PS

Molecular Weight: 380.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=P(N/N=C/c1ccccn1)(N/N=C/c1ccccn1)c1ccccc1

Standard InChI:  InChI=1S/C18H17N6PS/c26-25(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,(H2,23,24,26)/b21-14+,22-15+

Standard InChI Key:  WIKBCKLNGSJEEN-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: 380.42

Molecular Weight (Monoisotopic): 380.0973

AlogP: 2.66

#Rotatable Bonds: 7

Polar Surface Area: 74.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa: 3.34

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -0.68

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