1,4-bis(4-(pyrrolidin-1-yl)piperidin-1-yl)benzene

ID: ALA3134140

Chembl Id: CHEMBL3134140

PubChem CID: 76322170

Max Phase: Preclinical

Molecular Formula: C24H38N4

Molecular Weight: 382.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(N2CCC(N3CCCC3)CC2)ccc1N1CCC(N2CCCC2)CC1

Standard InChI:  InChI=1S/C24H38N4/c1-2-14-25(13-1)23-9-17-27(18-10-23)21-5-7-22(8-6-21)28-19-11-24(12-20-28)26-15-3-4-16-26/h5-8,23-24H,1-4,9-20H2

Standard InChI Key:  REPIJHKQOSLTCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134140

   4-Pyrrolidin-1-yl-1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)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: 382.60

Molecular Weight (Monoisotopic): 382.3096

AlogP: 3.82

#Rotatable Bonds: 4

Polar Surface Area: 12.96

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.43

CX LogP: 3.05

CX LogD: -2.27

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.67

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