4,5-dichloro-N-(3-(1-(2,4-dichlorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)allyl)thiophene-2-sulfonamide

ID: ALA4779732

Chembl Id: CHEMBL4779732

PubChem CID: 162662394

Max Phase: Preclinical

Molecular Formula: C23H17Cl4FN2O2S2

Molecular Weight: 578.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/CNS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12

Standard InChI:  InChI=1S/C23H17Cl4FN2O2S2/c1-13-11-30(12-15-4-5-16(24)8-19(15)25)22-14(7-17(28)9-18(13)22)3-2-6-29-34(31,32)21-10-20(26)23(27)33-21/h2-5,7-11,29H,6,12H2,1H3/b3-2+

Standard InChI Key:  DXIIWNGLFVWXHC-NSCUHMNNSA-N

Alternative Forms

1. Parent:

   

   ALA4779732

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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: 578.35

Molecular Weight (Monoisotopic): 575.9470

AlogP: 7.80

#Rotatable Bonds: 7

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.53

CX Basic pKa: ┄

CX LogP: 8.37

CX LogD: 8.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -1.35

References

1. Zhang X,Zhu B,Guo L,Bakaj I,Rankin M,Ho G,Kauffman J,Lee SP,Norquay L,Macielag MJ.  (2021)  Discovery of a Novel Series of Pyridone-Based EP3 Antagonists for the Treatment of Type 2 Diabetes.,  12  (3): [PMID:33738072] [10.1021/acsmedchemlett.0c00667]

Source

Source(1):

• Scientific Literature