ID: ALA3982697

Max Phase: Preclinical

Molecular Formula: C8H9Cl3N4

Molecular Weight: 231.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NC(N)=N/N=C/c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C8H8Cl2N4.ClH/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12;/h1-4H,(H4,11,12,14);1H/b13-4+;

Standard InChI Key:  XWTMACVBCUKXFY-GAYQJXMFSA-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: 231.09

Molecular Weight (Monoisotopic): 230.0126

AlogP: 1.81

#Rotatable Bonds: 2

Polar Surface Area: 74.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.16

CX LogP: 2.18

CX LogD: 1.35

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.41

Np Likeness Score: -1.77

References

1. Heinzl GA, Huang W, Yu W, Giardina BJ, Zhou Y, MacKerell AD, Wilks A, Xue F..  (2016)  Iminoguanidines as Allosteric Inhibitors of the Iron-Regulated Heme Oxygenase (HemO) of Pseudomonas aeruginosa.,  59  (14): [PMID:27353344] [10.1021/acs.jmedchem.6b00757]

2. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

3. 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