ID: ALA151196

Max Phase: Preclinical

Molecular Formula: C11H16N6

Molecular Weight: 232.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H16N6/c1-2-9(16-17-11(14)15)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3,(H3,12,13)(H4,14,15,17)/b16-9+

Standard InChI Key:  OKYVWBONGNEVLA-CXUHLZMHSA-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: 232.29

Molecular Weight (Monoisotopic): 232.1436

AlogP: 0.36

#Rotatable Bonds: 4

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: -0.03

CX LogD: -2.56

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.34

Np Likeness Score: -0.31

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