4-(4-(1-Cyclopentyl-1,2,3,4-tetrahydroisoquinolin-1-yl)[1,4'-bipiperidin]-1'-yl)benzonitrile

ID: ALA4537683

PubChem CID: 132104734

Max Phase: Preclinical

Molecular Formula: C31H40N4

Molecular Weight: 468.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N2CCC(N3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)CC2)cc1

Standard InChI:  InChI=1S/C31H40N4/c32-23-24-9-11-28(12-10-24)35-21-16-29(17-22-35)34-19-14-27(15-20-34)31(26-6-2-3-7-26)30-8-4-1-5-25(30)13-18-33-31/h1,4-5,8-12,26-27,29,33H,2-3,6-7,13-22H2

Standard InChI Key:  CIOJAPDJRIHTLV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537683

   ---

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: 468.69

Molecular Weight (Monoisotopic): 468.3253

AlogP: 5.47

#Rotatable Bonds: 4

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: 10.15

CX LogP: 5.49

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.65

Np Likeness Score: -0.54

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