ID: ALA379716

Max Phase: Preclinical

Molecular Formula: C27H28N2O2

Molecular Weight: 412.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc2[nH]ccc2c1

Standard InChI:  InChI=1S/C27H28N2O2/c30-25-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-24(25)29-17-19-11-12-23-22(15-19)13-14-28-23/h1-15,24-30H,16-18H2/t24-,25-,26+/m0/s1

Standard InChI Key:  OQKKLDHMNWLVNH-KKUQBAQOSA-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: 412.53

Molecular Weight (Monoisotopic): 412.2151

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 57.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 4.47

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: 0.26

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