ID: ALA4172905

Max Phase: Preclinical

Molecular Formula: C13H22Cl2N6O

Molecular Weight: 276.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2CCN(/C(N)=N/C(=N)N)CC2)cc1.Cl.Cl

Standard InChI:  InChI=1S/C13H20N6O.2ClH/c1-20-11-4-2-10(3-5-11)18-6-8-19(9-7-18)13(16)17-12(14)15;;/h2-5H,6-9H2,1H3,(H5,14,15,16,17);2*1H

Standard InChI Key:  HOPHHBBPNDFTMH-UHFFFAOYSA-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: 276.34

Molecular Weight (Monoisotopic): 276.1699

AlogP: 0.03

#Rotatable Bonds: 2

Polar Surface Area: 103.96

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.88

CX LogP: 0.22

CX LogD: -2.08

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -0.89

References

1. Guariento S, Tonelli M, Espinoza S, Gerasimov AS, Gainetdinov RR, Cichero E..  (2018)  Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists.,  146  [PMID:29407948] [10.1016/j.ejmech.2018.01.059]

Source

Source(1):

• Scientific Literature