4-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)-2-cyclopentyl-2-phenylbutan-1-amine

ID: ALA4216333

Chembl Id: CHEMBL4216333

PubChem CID: 132523755

Max Phase: Preclinical

Molecular Formula: C26H33ClN2

Molecular Weight: 409.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCC(CCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCC1

Standard InChI:  InChI=1S/C26H33ClN2/c27-25-12-10-21(11-13-25)22-14-17-29(18-15-22)19-16-26(20-28,24-8-4-5-9-24)23-6-2-1-3-7-23/h1-3,6-7,10-14,24H,4-5,8-9,15-20,28H2

Standard InChI Key:  ROBJDFLYWHJESD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4216333

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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: 409.02

Molecular Weight (Monoisotopic): 408.2332

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.83

CX LogP: 5.77

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -0.52

References

1. Wang ZH, Li DD, Chen WL, You QD, Guo XK..  (2018)  Targeting protein-protein interaction between MLL1 and reciprocal proteins for leukemia therapy.,  26  (2): [PMID:29254892] [10.1016/j.bmc.2017.11.045]

2. Lei H, Zhang SQ, Fan S, Bai HR, Zhao HY, Mao S, Xin M..  (2021)  Recent Progress of Small Molecule Menin-MLL Interaction Inhibitors as Therapeutic Agents for Acute Leukemia.,  64  (21.0): [PMID:34726905] [10.1021/acs.jmedchem.1c00872]

Source

Source(1):

• Scientific Literature