2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(4-fluorophenyl)carbamothioyl]acetamide

ID: ALA5290545

Max Phase: Preclinical

Molecular Formula: C26H21ClFN3O3S

Molecular Weight: 509.99

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)NC(=S)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H21ClFN3O3S/c1-15-21(14-24(32)30-26(35)29-19-9-7-18(28)8-10-19)22-13-20(34-2)11-12-23(22)31(15)25(33)16-3-5-17(27)6-4-16/h3-13H,14H2,1-2H3,(H2,29,30,32,35)

Standard InChI Key:  JJTWXUGJJCQZTD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290545

   ---

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: 509.99

Molecular Weight (Monoisotopic): 509.0976

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 72.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.24

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.67

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