ID: ALA201878

Max Phase: Preclinical

Molecular Formula: C16H19N3O2

Molecular Weight: 285.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12

Standard InChI:  InChI=1S/C16H19N3O2/c20-16(15-12-4-1-2-5-13(12)17-18-15)21-10-11-7-9-19-8-3-6-14(11)19/h1-2,4-5,11,14H,3,6-10H2,(H,17,18)/t11-,14-/m0/s1

Standard InChI Key:  DJPQWKJCTULKTC-FZMZJTMJSA-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: 285.35

Molecular Weight (Monoisotopic): 285.1477

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 58.22

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.60

CX Basic pKa: 10.30

CX LogP: 0.22

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.42

References

1. Becker DP, Flynn DL, Moormann AE, Nosal R, Villamil CI, Loeffler R, Gullikson GW, Moummi C, Yang DC..  (2006)  Pyrrolizidine esters and amides as 5-HT4 receptor agonists and antagonists.,  49  (3): [PMID:16451077] [10.1021/jm0509501]

Source

Source(1):

• Scientific Literature