1-(4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenethyl)pyrrolidine-3-carbonitrile

ID: ALA3134142

Chembl Id: CHEMBL3134142

PubChem CID: 76314889

Max Phase: Preclinical

Molecular Formula: C22H32N4

Molecular Weight: 352.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1

Standard InChI:  InChI=1S/C22H32N4/c23-17-20-8-14-24(18-20)13-7-19-3-5-21(6-4-19)26-15-9-22(10-16-26)25-11-1-2-12-25/h3-6,20,22H,1-2,7-16,18H2

Standard InChI Key:  LKEALVSMXXPYRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134142

   1-[2-[4-(4-Pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethyl]pyrrolidine-3-carbonitrile

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: 352.53

Molecular Weight (Monoisotopic): 352.2627

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 33.51

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.09

CX LogP: 2.59

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.30

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