ID: ALA3278439

Max Phase: Preclinical

Molecular Formula: C12H14N3O4P

Molecular Weight: 277.22

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H12N3O3P.H2O/c16-19(17,18-12-7-2-1-3-8-12)15-14-10-11-6-4-5-9-13-11;/h1-10H,(H2,15,16,17);1H2/b14-10+;

Standard InChI Key:  MBRFJGXIOGYVKC-KMZJGFRYSA-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: 277.22

Molecular Weight (Monoisotopic): 277.0616

AlogP: 2.18

#Rotatable Bonds: 5

Polar Surface Area: 83.81

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.99

CX Basic pKa: 3.10

CX LogP: 0.76

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -0.71

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