ID: ALA358674

Max Phase: Preclinical

Molecular Formula: C13H20N6

Molecular Weight: 260.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H20N6/c1-2-3-7-17-12(14)11-6-4-5-10(8-11)9-18-19-13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H2,14,17)(H4,15,16,19)/b18-9+

Standard InChI Key:  JYKCTGWFBYUZEK-GIJQJNRQSA-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: 260.35

Molecular Weight (Monoisotopic): 260.1749

AlogP: 1.01

#Rotatable Bonds: 6

Polar Surface Area: 112.64

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.05

CX LogP: 1.03

CX LogD: -1.45

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.26

Np Likeness Score: -0.68

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