ID: ALA211302

Max Phase: Preclinical

Molecular Formula: C25H26N2O3

Molecular Weight: 402.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1

Standard InChI:  InChI=1S/C25H26N2O3/c28-27(29)23-14-11-19(12-15-23)17-26-22-13-16-24(30-18-22)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,22,24-26H,13,16-18H2/t22-,24-/m0/s1

Standard InChI Key:  UEFZKRWCBHMIDQ-UPVQGACJSA-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: 402.49

Molecular Weight (Monoisotopic): 402.1943

AlogP: 5.06

#Rotatable Bonds: 7

Polar Surface Area: 64.40

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.53

CX LogP: 5.46

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.27

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