ID: ALA2346957

Max Phase: Preclinical

Molecular Formula: C9H10ClN5

Molecular Weight: 187.21

Molecule Type: Small molecule

Representations

Synonyms (1): Amino(2-(4-Cyanobenzylidene)Hydrazinyl)Methaniminium Chloride
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cl.N#Cc1ccc(/C=N/NC(=N)N)cc1

Standard InChI:  InChI=1S/C9H9N5.ClH/c10-5-7-1-3-8(4-2-7)6-13-14-9(11)12;/h1-4,6H,(H4,11,12,14);1H/b13-6+;

Standard InChI Key:  KSPMYRYFPLBEKN-AWFSDRIXSA-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: 187.21

Molecular Weight (Monoisotopic): 187.0858

AlogP: 0.38

#Rotatable Bonds: 2

Polar Surface Area: 98.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 0.82

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.35

Np Likeness Score: -1.85

References

1. Ring JR, Zheng F, Haubner AJ, Littleton JM, Crooks PA..  (2013)  Improving the inhibitory activity of arylidenaminoguanidine compounds at the N-methyl-D-aspartate receptor complex from a recursive computational-experimental structure-activity relationship study.,  21  (7): [PMID:23465801] [10.1016/j.bmc.2013.01.051]

2. Kim SH, Semenya D, Castagnolo D..  (2021)  Antimicrobial drugs bearing guanidine moieties: A review.,  216  [PMID:33640673] [10.1016/j.ejmech.2021.113293]

Source

Source(1):

• Scientific Literature