N-(3-chloro-4-(3-isopropyl-4-methoxyphenoxy)phenyl)-2-(4-(methylsulfonyl)piperazin-1-yl)acetamide

ID: ALA4777230

Chembl Id: CHEMBL4777230

PubChem CID: 155781677

Max Phase: Preclinical

Molecular Formula: C23H29Cl2N3O5S

Molecular Weight: 530.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C

Standard InChI:  InChI=1S/C23H29Cl2N3O5S/c1-15(2)18-13-17(5-6-21(18)32-3)33-23-19(24)11-16(12-20(23)25)26-22(29)14-27-7-9-28(10-8-27)34(4,30)31/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,29)

Standard InChI Key:  UCRLIXAPWLBGMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777230

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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: 530.47

Molecular Weight (Monoisotopic): 529.1205

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: 4.39

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.65

References

1. Ruan Z,Park PK,Wei D,Purandare A,Wan H,O'Malley D,Stachura S,Perez H,Cavallaro CL,Weigelt CA,Sack JS,Ruzanov M,Khan J,Gururajan M,Wong JJ,Huang Y,Yarde M,Li Z,Chen C,Sun H,Borowski V,Xie JH,Anthony M,Agler M,Fink BE,Harikrishnan LS.  (2021)  Substituted diaryl ether compounds as retinoic acid-related orphan Receptor-γt (RORγt) agonists.,  35  [PMID:33422603] [10.1016/j.bmcl.2021.127778]

Source

Source(1):

• Scientific Literature