N-[2-amino-4-(4-chlorophenyl)-3,5-dicyano-6-oxo-1-pyridyl]-2-[5-methoxy-2-methyl-1-[4-(1-piperidyl)benzoyl]indol-3-yl]acetamide

ID: ALA5278592

Max Phase: Preclinical

Molecular Formula: C37H32ClN7O4

Molecular Weight: 674.16

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)Nn1c(N)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c1=O)c(C)n2C(=O)c1ccc(N2CCCCC2)cc1

Standard InChI:  InChI=1S/C37H32ClN7O4/c1-22-28(19-33(46)42-45-35(41)30(20-39)34(31(21-40)37(45)48)23-6-10-25(38)11-7-23)29-18-27(49-2)14-15-32(29)44(22)36(47)24-8-12-26(13-9-24)43-16-4-3-5-17-43/h6-15,18H,3-5,16-17,19,41H2,1-2H3,(H,42,46)

Standard InChI Key:  XQWLZRKDKNNUOC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278592

   ---

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: 674.16

Molecular Weight (Monoisotopic): 673.2204

AlogP: 5.76

#Rotatable Bonds: 7

Polar Surface Area: 159.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.39

CX Basic pKa: 3.64

CX LogP: 4.63

CX LogD: 4.62

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: -1.14

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature