SID24841483

ID: ALA1408695

Chembl Id: CHEMBL1408695

PubChem CID: 16196986

Max Phase: Preclinical

Molecular Formula: C25H27N3O4

Molecular Weight: 433.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1

Standard InChI:  InChI=1S/C25H27N3O4/c29-14-16-5-7-17(8-6-16)15-31-24-12-19(18-9-10-18)11-22(32-24)25(30)26-13-23-27-20-3-1-2-4-21(20)28-23/h1-8,11,18-19,24,29H,9-10,12-15H2,(H,26,30)(H,27,28)/t19-,24+/m1/s1

Standard InChI Key:  BYWQTSOBKHONAO-DVECYGJZSA-N

Alternative Forms

1. Parent:

   

   ALA1408695

   (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-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: 433.51

Molecular Weight (Monoisotopic): 433.2002

AlogP: 3.54

#Rotatable Bonds: 8

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: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays