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

ID: ALA4646599

PubChem CID: 156019808

Max Phase: Preclinical

Molecular Formula: C26H29N5O3

Molecular Weight: 459.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1

Standard InChI:  InChI=1S/C26H29N5O3/c1-18(32)19-8-10-20(11-9-19)25(33)29(2)21-13-16-31(17-14-21)26(34)22-6-4-5-7-23(22)28-24-12-15-27-30(24)3/h4-12,15,21,28H,13-14,16-17H2,1-3H3

Standard InChI Key:  ZURYVCJOLFOBMS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.2933  -12.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4646599

   ---

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: 459.55

Molecular Weight (Monoisotopic): 459.2270

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 87.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -1.69

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