ID: ALA149976

Max Phase: Preclinical

Molecular Formula: C8H12N8

Molecular Weight: 220.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H12N8/c9-7(10)6-3-1-2-5(14-6)4-13-16-8(11)15-12/h1-4H,12H2,(H3,9,10)(H3,11,15,16)/b13-4+

Standard InChI Key:  LCIMLTPYCJMYNE-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: -1.31

#Rotatable Bonds: 3

Polar Surface Area: 149.05

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.69

CX LogP: -0.50

CX LogD: -2.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.16

Np Likeness Score: -1.21

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