3-[4-[3-[[1-(2-cyanophenyl)-4-piperidyl]amino]-2,4,6-trimethyl-benzoyl]piperazin-1-yl]pyridine-2-sulfonamide

ID: ALA5220667

PubChem CID: 134493286

Max Phase: Preclinical

Molecular Formula: C31H37N7O3S

Molecular Weight: 587.75

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1

Standard InChI:  InChI=1S/C31H37N7O3S/c1-21-19-22(2)29(35-25-10-13-36(14-11-25)26-8-5-4-7-24(26)20-32)23(3)28(21)31(39)38-17-15-37(16-18-38)27-9-6-12-34-30(27)42(33,40)41/h4-9,12,19,25,35H,10-11,13-18H2,1-3H3,(H2,33,40,41)

Standard InChI Key:  BMXAXHINKBUJQZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220667

   ---

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: 587.75

Molecular Weight (Monoisotopic): 587.2679

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 135.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa: 4.74

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.45

Np Likeness Score: -1.39

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