SID26725133

ID: ALA1332274

Chembl Id: CHEMBL1332274

PubChem CID: 16745427

Max Phase: Preclinical

Molecular Formula: C27H24F3NO4

Molecular Weight: 483.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1

Standard InChI:  InChI=1S/C27H24F3NO4/c28-27(29,30)22-12-10-20(11-13-22)21-14-24(26(33)31-23-4-2-1-3-5-23)35-25(15-21)34-17-19-8-6-18(16-32)7-9-19/h1-14,21,25,32H,15-17H2,(H,31,33)/t21-,25+/m0/s1

Standard InChI Key:  VTJDICLTSJPXBA-SQJMNOBHSA-N

Alternative Forms

1. Parent:

   

   ALA1332274

   (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

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: 483.49

Molecular Weight (Monoisotopic): 483.1657

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 67.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays