5-{4,5-Bis-benzyloxy-6-[2-(1H-indol-2-yl)-ethoxy]-tetrahydro-pyran-2-ylmethoxy}-pentylamine

ID: ALA382109

Chembl Id: CHEMBL382109

PubChem CID: 44403699

Max Phase: Preclinical

Molecular Formula: C35H44N2O5

Molecular Weight: 572.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCOCC1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCCc2cc3ccccc3[nH]2)O1

Standard InChI:  InChI=1S/C35H44N2O5/c36-19-10-3-11-20-38-26-31-23-33(40-24-27-12-4-1-5-13-27)34(41-25-28-14-6-2-7-15-28)35(42-31)39-21-18-30-22-29-16-8-9-17-32(29)37-30/h1-2,4-9,12-17,22,31,33-35,37H,3,10-11,18-21,23-26,36H2

Standard InChI Key:  FRAXZZCXXRETTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA382109

   5-[[6-[2-(1H-indol-2-yl)ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine

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: 572.75

Molecular Weight (Monoisotopic): 572.3250

AlogP: 6.16

#Rotatable Bonds: 17

Polar Surface Area: 87.96

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 5.81

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: 0.50

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature