ID: ALA191400

Max Phase: Preclinical

Molecular Formula: C5H12N8

Molecular Weight: 184.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=N/NC(=N)N)=N/NC(=N)N

Standard InChI:  InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3-

Standard InChI Key:  MXWHMTNPTTVWDM-LKCHQCAESA-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: 184.21

Molecular Weight (Monoisotopic): 184.1185

AlogP: -1.69

#Rotatable Bonds: 3

Polar Surface Area: 148.52

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.06

CX LogP: -1.24

CX LogD: -3.92

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.18

Np Likeness Score: -0.79

References

1. Stanek J, Caravatti G, Frei J, Furet P, Mett H, Schneider P, Regenass U..  (1993)  4-Amidinoindan-1-one 2'-amidinohydrazone: a new potent and selective inhibitor of S-Adenosylmethionine decarboxylase.,  36  (15): [PMID:8340919] [10.1021/jm00067a014]

2. Andreani A, Granaiola M, Leoni A, Locatelli A, Morigi R, Rambaldi M, Lenaz G, Fato R, Bergamini C, Farruggia G..  (2005)  Potential antitumor agents. 37. Synthesis and antitumor activity of guanylhydrazones from imidazo[2,1-b]thiazoles and from the new heterocyclic system thiazolo[2',3':2,3]imidazo[4,5-c]quinoline.,  48  (8): [PMID:15828848] [10.1021/jm040888s]

Source

Source(1):

• Scientific Literature