3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile

ID: ALA5220716

PubChem CID: 134515696

Max Phase: Preclinical

Molecular Formula: C29H31N7O

Molecular Weight: 493.62

Names and Identifiers

Canonical SMILES:  Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N

Standard InChI:  InChI=1S/C29H31N7O/c1-32-27(29(37)36-17-15-34(16-18-36)25-8-3-2-4-9-25)19-24(28(32)21-31)22-33-11-13-35(14-12-33)26-10-6-5-7-23(26)20-30/h2-10,19H,11-18,22H2,1H3

Standard InChI Key:  YKMDFLBFXDXLSC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220716

   ---

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: 493.62

Molecular Weight (Monoisotopic): 493.2590

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 82.54

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -1.50

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