ID: ALA378437

Max Phase: Preclinical

Molecular Formula: C27H28N2O

Molecular Weight: 396.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1

Standard InChI:  InChI=1S/C27H28N2O/c1-3-7-21(8-4-1)27(22-9-5-2-6-10-22)26-14-12-24(19-30-26)29-18-20-11-13-25-23(17-20)15-16-28-25/h1-11,13,15-17,24,26-29H,12,14,18-19H2/t24-,26-/m1/s1

Standard InChI Key:  UJBRKEMHKNOCKI-AOYPEHQESA-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: 396.53

Molecular Weight (Monoisotopic): 396.2202

AlogP: 5.64

#Rotatable Bonds: 6

Polar Surface Area: 37.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.02

CX LogP: 5.62

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.03

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