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

ID: ALA4576593

PubChem CID: 155553832

Max Phase: Preclinical

Molecular Formula: C30H39N3O

Molecular Weight: 457.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(OCCCCN2CCC(C3(C4CCCC4)NCCc4ccccc43)CC2)cc1

Standard InChI:  InChI=1S/C30H39N3O/c31-23-24-11-13-28(14-12-24)34-22-6-5-19-33-20-16-27(17-21-33)30(26-8-2-3-9-26)29-10-4-1-7-25(29)15-18-32-30/h1,4,7,10-14,26-27,32H,2-3,5-6,8-9,15-22H2

Standard InChI Key:  ZUHLVCWHTWLFOX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576593

   ---

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: 457.66

Molecular Weight (Monoisotopic): 457.3093

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 48.29

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: 10.11

CX LogP: 5.79

CX LogD: 1.17

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -0.50

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