ID: ALA5268695

Max Phase: Preclinical

Molecular Formula: C19H19ClN2

Molecular Weight: 310.83

Representations

Canonical SMILES:  CNCc1cc(-c2ccccc2Cl)n(-c2ccccc2)c1C

Standard InChI:  InChI=1S/C19H19ClN2/c1-14-15(13-21-2)12-19(17-10-6-7-11-18(17)20)22(14)16-8-4-3-5-9-16/h3-12,21H,13H2,1-2H3

Standard InChI Key:  MLRWRKVXHSVHIS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 310.83

Molecular Weight (Monoisotopic): 310.1237

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 16.96

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.29

CX LogP: 4.86

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.89

References

1. Wunnava AUR, Kurati SP, Eswar Kumar K, Muthyala MKK..  (2023)  Design, synthesis and evaluation of 1-(1,5-bis(4-substituted phenyl)-2-methyl-1H-pyrrol-3-yl)-N-methylmethanamines as SERT inhibitors with potential antidepressant action.,  14  (2.0): [PMID:36846366] [10.1039/d2md00243d]

Source

Source(1):

• Scientific Literature