ID: ALA148996

Max Phase: Preclinical

Molecular Formula: C8H11N7

Molecular Weight: 205.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)N/N=C/c1cccc(C(=N)N)n1

Standard InChI:  InChI=1S/C8H11N7/c9-7(10)6-3-1-2-5(14-6)4-13-15-8(11)12/h1-4H,(H3,9,10)(H4,11,12,15)/b13-4+

Standard InChI Key:  SIUOZCCDCANIQD-YIXHJXPBSA-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: 205.22

Molecular Weight (Monoisotopic): 205.1076

AlogP: -0.82

#Rotatable Bonds: 3

Polar Surface Area: 137.02

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.78

CX LogP: -0.27

CX LogD: -2.36

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.25

Np Likeness Score: -1.29

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