ID: ALA3397793

Max Phase: Preclinical

Molecular Formula: C27H27NO3

Molecular Weight: 413.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1

Standard InChI:  InChI=1S/C27H27NO3/c29-24-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-23(24)28-17-19-11-12-25-22(15-19)13-14-30-25/h1-15,23-24,26-29H,16-18H2/t23-,24-,26+/m1/s1

Standard InChI Key:  LOCWYQPTPUGIAB-MZKUHISZSA-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: 413.52

Molecular Weight (Monoisotopic): 413.1991

AlogP: 4.87

#Rotatable Bonds: 6

Polar Surface Area: 54.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 4.53

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: 0.51

References

1. Santra S, Sharma H, Vedachalam S, Antonio T, Reith M, Dutta A..  (2015)  Development of potent dopamine-norepinephrine uptake inhibitors (DNRIs) based on a (2S,4R,5R)-2-benzhydryl-5-((4-methoxybenzyl)amino)tetrahydro-2H-pyran-4-ol molecular template.,  23  (4): [PMID:25593099] [10.1016/j.bmc.2014.12.040]

Source

Source(1):

• Scientific Literature