(1S,7aS)-1-{[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl}-4-methylhexahydro-1H-pyrrolizinium, iodide

ID: ALA199866

Chembl Id: CHEMBL199866

PubChem CID: 11496399

Max Phase: Preclinical

Molecular Formula: C17H25ClIN3O2

Molecular Weight: 338.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-]

Standard InChI:  InChI=1S/C17H24ClN3O2.HI/c1-21-6-3-4-15(21)11(5-7-21)10-20-17(22)12-8-13(18)14(19)9-16(12)23-2;/h8-9,11,15H,3-7,10H2,1-2H3,(H2-,19,20,22);1H/t11-,15-,21+;/m0./s1

Standard InChI Key:  MDLHHOYFXIQIGQ-LLOHZTEESA-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

Calculated Properties

Molecular Weight: 338.86

Molecular Weight (Monoisotopic): 338.1630

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.58

CX LogP: -2.95

CX LogD: -2.95

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: 0.11

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