[5-(4-Chlorophenyl)-2-methyl-1-p-tolyl-1H-pyrrol-3ylmethyl]methylamine

ID: ALA5272216

Chembl Id: CHEMBL5272216

Max Phase: Preclinical

Molecular Formula: C20H21ClN2

Molecular Weight: 324.86

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H21ClN2/c1-14-4-10-19(11-5-14)23-15(2)17(13-22-3)12-20(23)16-6-8-18(21)9-7-16/h4-12,22H,13H2,1-3H3

Standard InChI Key:  KKQNVAJVIMKVEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272216

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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

Calculated Properties

Molecular Weight: 324.86

Molecular Weight (Monoisotopic): 324.1393

AlogP: 5.13

#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: 9.31

CX LogP: 5.38

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -1.03

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