N-methyl-N-(1-(2-((1-methyl-1H-pyrazol-5-yl)amino)benzoyl)piperidin-4-yl)-4-methylsulfonyl-benzamide

ID: ALA4646912

PubChem CID: 156021668

Max Phase: Preclinical

Molecular Formula: C25H29N5O4S

Molecular Weight: 495.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1

Standard InChI:  InChI=1S/C25H29N5O4S/c1-28(24(31)18-8-10-20(11-9-18)35(3,33)34)19-13-16-30(17-14-19)25(32)21-6-4-5-7-22(21)27-23-12-15-26-29(23)2/h4-12,15,19,27H,13-14,16-17H2,1-3H3

Standard InChI Key:  QPTAGGDGRGMLGP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4646912

   ---

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: 495.61

Molecular Weight (Monoisotopic): 495.1940

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 104.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.95

References

1. Ji D, Zhang W, Xu Y, Zhang JJ..  (2020)  Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors.,  28  (6): [PMID:32063403] [10.1016/j.bmc.2020.115354]

Source

Source(1):

• Scientific Literature