ID: ALA150828

Max Phase: Preclinical

Molecular Formula: C10H14N6

Molecular Weight: 218.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H14N6/c1-6(15-16-10(13)14)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H3,11,12)(H4,13,14,16)/b15-6+

Standard InChI Key:  SUXPORYFMJBFHU-GIDUJCDVSA-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: 218.26

Molecular Weight (Monoisotopic): 218.1280

AlogP: -0.03

#Rotatable Bonds: 3

Polar Surface Area: 126.63

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.15

CX LogP: -0.73

CX LogD: -3.26

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.32

Np Likeness Score: -0.42

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