ID: ALA211994

Max Phase: Preclinical

Molecular Formula: C25H27NO3

Molecular Weight: 389.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1

Standard InChI:  InChI=1S/C25H27NO3/c27-21-13-11-18(12-14-21)16-26-22-17-29-24(15-23(22)28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22-28H,15-17H2/t22-,23-,24+/m1/s1

Standard InChI Key:  ORUGDEVHISMQAF-SMIHKQSGSA-N

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

Properties

Molecular Weight: 389.50

Molecular Weight (Monoisotopic): 389.1991

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 61.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa: 8.32

CX LogP: 3.86

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: 0.52

References

1. Zhang S, Fernandez F, Hazeldine S, Deschamps J, Zhen J, Reith ME, Dutta AK..  (2006)  Further structural exploration of trisubstituted asymmetric pyran derivatives (2S,4R,5R)-2-benzhydryl-5-benzylamino-tetrahydropyran-4-ol and their corresponding disubstituted (3S,6S) pyran derivatives: a proposed pharmacophore model for high-affinity interaction with the dopamine, serotonin, and norepinephrine transporters.,  49  (14): [PMID:16821783] [10.1021/jm0601699]

Source

Source(1):

• Scientific Literature