ID: ALA377129

Max Phase: Preclinical

Molecular Formula: C25H27NO2

Molecular Weight: 373.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1

Standard InChI:  InChI=1S/C25H27NO2/c27-23-16-24(28-18-22(23)26-17-19-10-4-1-5-11-19)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-27H,16-18H2/t22-,23-,24+/m1/s1

Standard InChI Key:  XXLPQPDHXVTHMM-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: 373.50

Molecular Weight (Monoisotopic): 373.2042

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.44

CX LogP: 4.37

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 0.38

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