ID: ALA3397794

Max Phase: Preclinical

Molecular Formula: C26H29NO4

Molecular Weight: 419.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C26H29NO4/c1-30-24-14-18(12-13-22(24)28)16-27-21-17-31-25(15-23(21)29)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,21,23,25-29H,15-17H2,1H3/t21-,23-,25+/m1/s1

Standard InChI Key:  HTGOQXHZORPGRQ-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: 419.52

Molecular Weight (Monoisotopic): 419.2097

AlogP: 3.84

#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: 3.80

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: 0.58

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