1-Cyclopentyl-1-(1-((1-(4-(pyridin-4-ylsulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA4476073

PubChem CID: 138618542

Max Phase: Preclinical

Molecular Formula: C34H42N4O2S

Molecular Weight: 570.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1

Standard InChI:  InChI=1S/C34H42N4O2S/c39-41(40,32-14-18-35-19-15-32)31-11-9-30(10-12-31)38-24-26(25-38)23-37-21-16-29(17-22-37)34(28-6-2-3-7-28)33-8-4-1-5-27(33)13-20-36-34/h1,4-5,8-12,14-15,18-19,26,28-29,36H,2-3,6-7,13,16-17,20-25H2

Standard InChI Key:  NIMLAJOQSRTWMK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476073

   ---

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: 570.80

Molecular Weight (Monoisotopic): 570.3028

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 65.54

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 5.24

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -0.66

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