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

ID: ALA4532417

PubChem CID: 132104738

Max Phase: Preclinical

Molecular Formula: C38H48N4O3S

Molecular Weight: 640.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(CC5COC5)Cc5ccccc54)CC3)C2)cc1

Standard InChI:  InChI=1S/C38H48N4O3S/c43-46(44,36-13-17-39-18-14-36)35-11-9-34(10-12-35)42-23-29(24-42)21-40-19-15-33(16-20-40)38(32-6-2-3-7-32)28-41(22-30-26-45-27-30)25-31-5-1-4-8-37(31)38/h1,4-5,8-14,17-18,29-30,32-33H,2-3,6-7,15-16,19-28H2

Standard InChI Key:  AUGOJKCHJPNYFD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532417

   ---

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: 640.89

Molecular Weight (Monoisotopic): 640.3447

AlogP: 5.65

#Rotatable Bonds: 9

Polar Surface Area: 65.98

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.90

CX LogP: 5.19

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.30

Np Likeness Score: -0.58

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