1-(4-(2-(azetidin-1-yl)ethyl)phenyl)-4-(pyrrolidin-1-yl)piperidine

ID: ALA3134144

Chembl Id: CHEMBL3134144

PubChem CID: 76333019

Max Phase: Preclinical

Molecular Formula: C20H31N3

Molecular Weight: 313.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC1

Standard InChI:  InChI=1S/C20H31N3/c1-2-14-22(13-1)20-9-16-23(17-10-20)19-6-4-18(5-7-19)8-15-21-11-3-12-21/h4-7,20H,1-3,8-17H2

Standard InChI Key:  FFZGWBSRYWDJRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134144

   1-[4-[2-(Azetidin-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: 313.49

Molecular Weight (Monoisotopic): 313.2518

AlogP: 3.00

#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: 10.12

CX LogP: 2.63

CX LogD: -1.48

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.28

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