4-(3-((4-(1-Cyclopentyl-1,2,3,4-tetrahydroisoquinolin-1-yl)piperidin-1-yl)methyl)piperidin-1-yl)benzonitrile

ID: ALA4528850

PubChem CID: 138618502

Max Phase: Preclinical

Molecular Formula: C32H42N4

Molecular Weight: 482.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N2CCCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1

Standard InChI:  InChI=1S/C32H42N4/c33-22-25-11-13-30(14-12-25)36-19-5-6-26(24-36)23-35-20-16-29(17-21-35)32(28-8-2-3-9-28)31-10-4-1-7-27(31)15-18-34-32/h1,4,7,10-14,26,28-29,34H,2-3,5-6,8-9,15-21,23-24H2

Standard InChI Key:  DRMSIRORFBINAW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528850

   ---

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: 482.72

Molecular Weight (Monoisotopic): 482.3409

AlogP: 5.72

#Rotatable Bonds: 5

Polar Surface Area: 42.30

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.22

CX LogP: 5.99

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.59

Np Likeness Score: -0.73

References

1. Aguilar A, Zheng K, Xu T, Xu S, Huang L, Fernandez-Salas E, Liu L, Bernard D, Harvey KP, Foster C, McEachern D, Stuckey J, Chinnaswamy K, Delproposto J, Kampf JW, Wang S..  (2019)  Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction.,  62  (13): [PMID:31244110] [10.1021/acs.jmedchem.9b00021]

Source

Source(1):

• Scientific Literature