ID: ALA3397799

Max Phase: Preclinical

Molecular Formula: C25H28N2O3

Molecular Weight: 404.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cn1

Standard InChI:  InChI=1S/C25H28N2O3/c1-29-24-13-12-18(16-27-24)15-26-21-17-30-23(14-22(21)28)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21-23,25-26,28H,14-15,17H2,1H3/t21-,22-,23+/m1/s1

Standard InChI Key:  PFPGUFXETGAGAH-ZLNRFVROSA-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: 404.51

Molecular Weight (Monoisotopic): 404.2100

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 63.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.99

CX LogP: 3.59

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.11

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