2-[4-[[3,5-dimethyl-6-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]-2-pyridyl]amino]-1-piperidyl]benzonitrile

ID: ALA5221046

PubChem CID: 168298767

Max Phase: Preclinical

Molecular Formula: C30H33N9O

Molecular Weight: 535.66

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1

Standard InChI:  InChI=1S/C30H33N9O/c1-20-15-21(2)29(34-24-7-9-37(10-8-24)25-6-4-3-5-22(25)16-31)35-27(20)30(40)39-13-11-38(12-14-39)26-19-32-17-23-18-33-36-28(23)26/h3-6,15,17-19,24H,7-14H2,1-2H3,(H,33,36)(H,34,35)

Standard InChI Key:  YLDJDXDYJDCIEK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5221046

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.66

Molecular Weight (Monoisotopic): 535.2808

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 117.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.64

CX Basic pKa: 6.01

CX LogP: 3.15

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: -1.53

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature