3-(4-((2,3-dihydro-1H-inden-4-yl)(methyl)amino)-6-(trifluoromethyl)pyrimidin-2-yloxy)propanoic acid

ID: ALA4558880

Chembl Id: CHEMBL4558880

PubChem CID: 155557691

Max Phase: Preclinical

Molecular Formula: C18H18F3N3O3

Molecular Weight: 381.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2

Standard InChI:  InChI=1S/C18H18F3N3O3/c1-24(13-7-3-5-11-4-2-6-12(11)13)15-10-14(18(19,20)21)22-17(23-15)27-9-8-16(25)26/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,25,26)

Standard InChI Key:  YMSJOQCCWIPKGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4558880

   ---

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: 381.35

Molecular Weight (Monoisotopic): 381.1300

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 75.55

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.59

CX Basic pKa: 1.65

CX LogP: 4.82

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.92

References

1. Pollinger J, Gellrich L, Schierle S, Kilu W, Schmidt J, Kalinowsky L, Ohrndorf J, Kaiser A, Heering J, Proschak E, Merk D..  (2019)  Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation.,  62  (4): [PMID:30702885] [10.1021/acs.jmedchem.8b01848]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

3. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library