SID26725115

ID: ALA1342699

Chembl Id: CHEMBL1342699

PubChem CID: 16745411

Max Phase: Preclinical

Molecular Formula: C26H31N3O4

Molecular Weight: 449.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1

Standard InChI:  InChI=1S/C26H31N3O4/c1-26(2,3)19-12-22(25(31)27-14-23-28-20-6-4-5-7-21(20)29-23)33-24(13-19)32-16-18-10-8-17(15-30)9-11-18/h4-12,19,24,30H,13-16H2,1-3H3,(H,27,31)(H,28,29)/t19-,24+/m0/s1

Standard InChI Key:  JTUAEFMENMPEQU-YADARESESA-N

Alternative Forms

1. Parent:

   

   ALA1342699

   (2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-butyl-2-(4-methylolbenzyl)oxy-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: 449.55

Molecular Weight (Monoisotopic): 449.2315

AlogP: 4.18

#Rotatable Bonds: 7

Polar Surface Area: 96.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.46

CX Basic pKa: 5.05

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -0.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays