ID: ALA147297

Max Phase: Preclinical

Molecular Formula: C8H11N7O

Molecular Weight: 221.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)N/N=C/c1cccc(C(=N)NO)n1

Standard InChI:  InChI=1S/C8H11N7O/c9-7(15-16)6-3-1-2-5(13-6)4-12-14-8(10)11/h1-4,16H,(H2,9,15)(H4,10,11,14)/b12-4+

Standard InChI Key:  CXJJSSUOTUBMDL-UUILKARUSA-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: 221.22

Molecular Weight (Monoisotopic): 221.1025

AlogP: -0.80

#Rotatable Bonds: 3

Polar Surface Area: 143.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.00

CX LogP: -0.21

CX LogD: -0.92

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.22

Np Likeness Score: -1.04

References

1. Stanek J, Caravatti G, Capraro HG, Furet P, Mett H, Schneider P, Regenass U..  (1993)  S-adenosylmethionine decarboxylase inhibitors: new aryl and heteroaryl analogues of methylglyoxal bis(guanylhydrazone).,  36  (1): [PMID:8421290] [10.1021/jm00053a007]

Source

Source(1):

• Scientific Literature