4-(pyrrolidin-1-yl)-1-(4-(3-(pyrrolidin-1-yl)propyl)phenyl)piperidine

ID: ALA3134134

Chembl Id: CHEMBL3134134

PubChem CID: 76318507

Max Phase: Preclinical

Molecular Formula: C22H35N3

Molecular Weight: 341.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(N2CCC(N3CCCC3)CC2)ccc1CCCN1CCCC1

Standard InChI:  InChI=1S/C22H35N3/c1-2-14-23(13-1)15-5-6-20-7-9-21(10-8-20)25-18-11-22(12-19-25)24-16-3-4-17-24/h7-10,22H,1-6,11-19H2

Standard InChI Key:  FWDODVLDFMFFSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134134

   4-Pyrrolidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropyl)phenyl]piperidine

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: 341.54

Molecular Weight (Monoisotopic): 341.2831

AlogP: 3.78

#Rotatable Bonds: 6

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: 10.34

CX LogP: 3.59

CX LogD: -1.57

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.15

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