ID: ALA3342864

Max Phase: Preclinical

Molecular Formula: C21H31N3O4

Molecular Weight: 389.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(C(C)=O)CC3)O2)CC1

Standard InChI:  InChI=1S/C21H31N3O4/c1-17(25)23-9-7-21(8-10-23)27-16-18(28-21)15-22-11-13-24(14-12-22)19-5-3-4-6-20(19)26-2/h3-6,18H,7-16H2,1-2H3

Standard InChI Key:  ZPEUIKDDMPOHBF-UHFFFAOYSA-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: 389.50

Molecular Weight (Monoisotopic): 389.2315

AlogP: 1.57

#Rotatable Bonds: 4

Polar Surface Area: 54.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 1.74

CX LogD: 1.48

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.93

References

1. Franchini S, Battisti UM, Baraldi A, Prandi A, Fossa P, Cichero E, Tait A, Sorbi C, Marucci G, Cilia A, Pirona L, Brasili L..  (2014)  Structure-affinity/activity relationships of 1,4-dioxa-spiro[4.5]decane based ligands at α1 and 5-HT1A receptors.,  87  [PMID:25261823] [10.1016/j.ejmech.2014.09.070]

Source

Source(1):

• Scientific Literature