1-(4-(2-(3,3-difluoroazetidin-1-yl)ethyl)phenyl)-4-(pyrrolidin-1-yl)piperidine

ID: ALA3134145

Chembl Id: CHEMBL3134145

PubChem CID: 76333020

Max Phase: Preclinical

Molecular Formula: C20H29F2N3

Molecular Weight: 349.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC1(F)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1

Standard InChI:  InChI=1S/C20H29F2N3/c21-20(22)15-23(16-20)12-7-17-3-5-18(6-4-17)25-13-8-19(9-14-25)24-10-1-2-11-24/h3-6,19H,1-2,7-16H2

Standard InChI Key:  AEYVAJNKQKQKNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134145

   1-[4-[2-(3,3-Difluoroazetidin-1-yl)ethyl]phenyl]-4-pyrrolidin-1-ylpiperidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.47

Molecular Weight (Monoisotopic): 349.2330

AlogP: 3.24

#Rotatable Bonds: 5

Polar Surface Area: 9.72

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.09

CX LogP: 3.27

CX LogD: 0.64

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.00

References

1. Camerino MA, Zhong N, Dong A, Dickson BM, James LI, Baughman BM, Norris JL, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV..  (2013)  The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface.,  4  (11): [PMID:24466405] [10.1039/c3md00197k]

Source

Source(1):

• Scientific Literature