ID: ALA346440

Max Phase: Preclinical

Molecular Formula: C7H10N8

Molecular Weight: 206.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)N/N=C/c1nccc(C(=N)N)n1

Standard InChI:  InChI=1S/C7H10N8/c8-6(9)4-1-2-12-5(14-4)3-13-15-7(10)11/h1-3H,(H3,8,9)(H4,10,11,15)/b13-3+

Standard InChI Key:  GKRVPBRMENPBRU-QLKAYGNNSA-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: 206.21

Molecular Weight (Monoisotopic): 206.1028

AlogP: -1.42

#Rotatable Bonds: 3

Polar Surface Area: 149.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 0.11

CX LogD: -1.39

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.23

Np Likeness Score: -1.13

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