ID: ALA143197

Max Phase: Preclinical

Molecular Formula: C17H18N2O3

Molecular Weight: 298.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12

Standard InChI:  InChI=1S/C17H18N2O3/c1-19-13-6-9(7-14(19)16-15(13)22-16)21-17(20)11-8-18-12-5-3-2-4-10(11)12/h2-5,8-9,13-16,18H,6-7H2,1H3

Standard InChI Key:  NVYPANNIKFKQTB-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: 298.34

Molecular Weight (Monoisotopic): 298.1317

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 57.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.18

CX Basic pKa: 6.91

CX LogP: 1.95

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: 0.96

References

1. Blum E, Buchheit K, Buescher H, Gamse R, Kloeppner E, Meigel H, Papageorgiou C, Waelchli R, Revesz L.  (1992)  Design and synthesis of novel ligands for the 5-HT3 and the 5-HT4 receptor,  2  (5): [10.1016/S0960-894X(00)80170-5]

Source

Source(1):

• Scientific Literature