rac-4-(3-((4-((S)-Cyano((1R,2S)-2-methoxycyclopentyl)(phenyl)methyl)piperidin-1-yl)methyl)azetidin-1-yl)benzonitrile

ID: ALA4515980

PubChem CID: 132104449

Max Phase: Preclinical

Molecular Formula: C30H36N4O

Molecular Weight: 468.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1

Standard InChI:  InChI=1S/C30H36N4O/c1-35-29-9-5-8-28(29)30(22-32,25-6-3-2-4-7-25)26-14-16-33(17-15-26)19-24-20-34(21-24)27-12-10-23(18-31)11-13-27/h2-4,6-7,10-13,24,26,28-29H,5,8-9,14-17,19-21H2,1H3/t28-,29-,30+/m0/s1

Standard InChI Key:  XWVPFMAEIFLCFQ-OIFRRMEBSA-N

Molfile:  

 
     RDKit          2D

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   23.0067   -5.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7148   -6.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4244   -5.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5885   -3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2979   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9597   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4655   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6334   -5.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6948   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3381   -4.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4126   -4.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  3  0
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 19 33  3  0
 15 34  1  6
 34 35  1  0
 14 36  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4515980

   ---

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: 468.65

Molecular Weight (Monoisotopic): 468.2889

AlogP: 4.98

#Rotatable Bonds: 7

Polar Surface Area: 63.29

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.24

CX LogP: 4.88

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -0.89

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