2-(6-(4-(3-(4-Chlorophenyl)ureido)phenyl)-2-ethyl-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

ID: ALA4163300

Chembl Id: CHEMBL4163300

PubChem CID: 71061665

Max Phase: Preclinical

Molecular Formula: C27H25ClN2O4

Molecular Weight: 476.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ccc2C1=O

Standard InChI:  InChI=1S/C27H25ClN2O4/c1-2-27(16-24(31)32)14-13-19-15-18(5-12-23(19)25(27)33)17-3-8-21(9-4-17)29-26(34)30-22-10-6-20(28)7-11-22/h3-12,15H,2,13-14,16H2,1H3,(H,31,32)(H2,29,30,34)

Standard InChI Key:  NRRQQQHLUUOBET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163300

   2-[6-[4-[(4-Chlorophenyl)carbamoylamino]phenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.96

Molecular Weight (Monoisotopic): 476.1503

AlogP: 6.65

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.33

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.24

References

1. Cheung M, Tangirala RS, Bethi SR, Joshi HV, Ariazi JL, Tirunagaru VG, Kumar S..  (2018)  Discovery of Tetralones as Potent and Selective Inhibitors of Acyl-CoA:Diacylglycerol Acyltransferase 1.,  9  (2): [PMID:29456796] [10.1021/acsmedchemlett.7b00450]

Source

Source(1):

• Scientific Literature