rac-4-(3-((4-(Cyano(cyclopentyl)(phenyl)methyl)piperidin-1-yl)methyl)azetidin-1-yl)benzonitrile

ID: ALA4533602

PubChem CID: 132104133

Max Phase: Preclinical

Molecular Formula: C29H34N4

Molecular Weight: 438.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4)CC3)C2)cc1

Standard InChI:  InChI=1S/C29H34N4/c30-18-23-10-12-28(13-11-23)33-20-24(21-33)19-32-16-14-27(15-17-32)29(22-31,26-8-4-5-9-26)25-6-2-1-3-7-25/h1-3,6-7,10-13,24,26-27H,4-5,8-9,14-17,19-21H2

Standard InChI Key:  CYEDNGNZORFGTK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.6084   -3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1957   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -4.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1327   -2.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 29 30  2  0
 30 25  1  0
 23 25  1  0
 31 32  3  0
 28 31  1  0
 19 33  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533602

   ---

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: 438.62

Molecular Weight (Monoisotopic): 438.2783

AlogP: 5.36

#Rotatable Bonds: 6

Polar Surface Area: 54.06

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.24

CX LogP: 5.55

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.14

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