(S)-2-(2-Ethyl-1-oxo-6-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

ID: ALA4176968

Chembl Id: CHEMBL4176968

PubChem CID: 71080439

Max Phase: Preclinical

Molecular Formula: C28H25F3N2O4

Molecular Weight: 510.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O

Standard InChI:  InChI=1S/C28H25F3N2O4/c1-2-27(16-24(34)35)13-12-19-14-18(8-11-23(19)25(27)36)17-6-9-21(10-7-17)32-26(37)33-22-5-3-4-20(15-22)28(29,30)31/h3-11,14-15H,2,12-13,16H2,1H3,(H,34,35)(H2,32,33,37)/t27-/m0/s1

Standard InChI Key:  NGNMLHRBBDNHLP-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA4176968

   2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-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: 510.51

Molecular Weight (Monoisotopic): 510.1766

AlogP: 7.02

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.33

CX Basic pKa: ┄

CX LogP: 6.62

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.52

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