ID: ALA357754

Max Phase: Preclinical

Molecular Formula: C8H12N8

Molecular Weight: 220.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H12N8/c9-7(15-12)6-3-1-2-5(14-6)4-13-16-8(10)11/h1-4H,12H2,(H2,9,15)(H4,10,11,16)/b13-4+

Standard InChI Key:  DFMYPXFRJYKZTA-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: 220.24

Molecular Weight (Monoisotopic): 220.1185

AlogP: -1.52

#Rotatable Bonds: 3

Polar Surface Area: 151.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.39

CX LogP: -0.96

CX LogD: -1.28

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.18

Np Likeness Score: -0.98

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