ID: ALA151654

Max Phase: Preclinical

Molecular Formula: C9H13N7

Molecular Weight: 219.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(NN)N/N=C/c1cccc(C(=N)N)c1

Standard InChI:  InChI=1S/C9H13N7/c10-8(11)7-3-1-2-6(4-7)5-14-16-9(12)15-13/h1-5H,13H2,(H3,10,11)(H3,12,15,16)/b14-5+

Standard InChI Key:  VPKRZCQRCZSSMS-LHHJGKSTSA-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: 219.25

Molecular Weight (Monoisotopic): 219.1232

AlogP: -0.71

#Rotatable Bonds: 3

Polar Surface Area: 136.16

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.20

CX LogP: -0.34

CX LogD: -3.28

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.17

Np Likeness Score: -0.96

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