ID: ALA5285692

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N2

Molecular Weight: 359.30

Representations

Canonical SMILES:  CNCc1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C)cc2)c1C

Standard InChI:  InChI=1S/C20H20Cl2N2/c1-13-4-7-17(8-5-13)24-14(2)15(12-23-3)10-20(24)18-9-6-16(21)11-19(18)22/h4-11,23H,12H2,1-3H3

Standard InChI Key:  HDGACXKYSIZSKP-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: 359.30

Molecular Weight (Monoisotopic): 358.1004

AlogP: 5.79

#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: 5.98

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.07

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