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

ID: ALA3134131

Chembl Id: CHEMBL3134131

PubChem CID: 71598546

Max Phase: Preclinical

Molecular Formula: C21H33N3

Molecular Weight: 327.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1

Standard InChI:  InChI=1S/C21H33N3/c1-2-13-22(12-1)16-9-19-5-7-20(8-6-19)24-17-10-21(11-18-24)23-14-3-4-15-23/h5-8,21H,1-4,9-18H2

Standard InChI Key:  JPTZZWFKOIEDMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134131

   4-(Pyrrolidin-1-Yl)-1-{4-[2-(Pyrrolidin-1-Yl)ethyl]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: 327.52

Molecular Weight (Monoisotopic): 327.2674

AlogP: 3.39

#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: 10.27

CX LogP: 3.15

CX LogD: -1.85

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.17

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