ID: ALA5283616

Max Phase: Preclinical

Molecular Formula: C20H21FN2

Molecular Weight: 308.40

Representations

Canonical SMILES:  CNCc1cc(-c2ccccc2F)n(-c2ccc(C)cc2)c1C

Standard InChI:  InChI=1S/C20H21FN2/c1-14-8-10-17(11-9-14)23-15(2)16(13-22-3)12-20(23)18-6-4-5-7-19(18)21/h4-12,22H,13H2,1-3H3

Standard InChI Key:  NTHXZWVPTOVBKA-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: 308.40

Molecular Weight (Monoisotopic): 308.1689

AlogP: 4.62

#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: 9.28

CX LogP: 4.92

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.06

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