(R)-N-Benzyl-3-cyclohexyl-2-((S)-3-isobutyl-4-isopentylpiperazin-1-yl)propan-1-amine

ID: ALA4642431

Chembl Id: CHEMBL4642431

PubChem CID: 156016315

Max Phase: Preclinical

Molecular Formula: C29H51N3

Molecular Weight: 441.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCN1CCN([C@@H](CNCc2ccccc2)CC2CCCCC2)C[C@@H]1CC(C)C

Standard InChI:  InChI=1S/C29H51N3/c1-24(2)15-16-31-17-18-32(23-29(31)19-25(3)4)28(20-26-11-7-5-8-12-26)22-30-21-27-13-9-6-10-14-27/h6,9-10,13-14,24-26,28-30H,5,7-8,11-12,15-23H2,1-4H3/t28-,29+/m1/s1

Standard InChI Key:  GCNDGNXMQOEIIO-WDYNHAJCSA-N

Alternative Forms

1. Parent:

   

   ALA4642431

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.75

Molecular Weight (Monoisotopic): 441.4083

AlogP: 6.19

#Rotatable Bonds: 12

Polar Surface Area: 18.51

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 7.22

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.45

References

1. Massaro C, Thomas J, Ikhlef H, Dinara S, Cronk S, Moots H, Phanstiel O..  (2020)  Serendipitous Discovery of Leucine and Methionine Depletion Agents during the Search for Polyamine Transport Inhibitors.,  63  (6): [PMID:32069402] [10.1021/acs.jmedchem.9b00568]

Source

Source(1):

• Scientific Literature