ID: ALA3397803

Max Phase: Preclinical

Molecular Formula: C26H27F2NO4

Molecular Weight: 455.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C26H27F2NO4/c1-32-24-12-16(2-11-22(24)30)14-29-21-15-33-25(13-23(21)31)26(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h2-12,21,23,25-26,29-31H,13-15H2,1H3/t21-,23-,25+/m1/s1

Standard InChI Key:  BIQOFWGXBWHBCJ-PFATUAPWSA-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: 455.50

Molecular Weight (Monoisotopic): 455.1908

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 70.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.94

CX Basic pKa: 8.21

CX LogP: 4.08

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: 0.32

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