ID: ALA5288526

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N2

Molecular Weight: 345.27

Representations

Canonical SMILES:  CNCc1cc(-c2ccccc2Cl)n(-c2ccc(Cl)cc2)c1C

Standard InChI:  InChI=1S/C19H18Cl2N2/c1-13-14(12-22-2)11-19(17-5-3-4-6-18(17)21)23(13)16-9-7-15(20)8-10-16/h3-11,22H,12H2,1-2H3

Standard InChI Key:  VNERNTBUVMBRAK-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: 345.27

Molecular Weight (Monoisotopic): 344.0847

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 16.96

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.29

CX LogP: 5.47

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.02

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