ID: ALA1160134

Max Phase: Preclinical

Molecular Formula: C21H25Cl2NO6

Molecular Weight: 342.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Cl)c(Cl)c1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C17H21Cl2NO2.C4H4O4/c1-10(11-3-6-15(18)16(19)7-11)17(21)22-14-8-12-4-5-13(9-14)20(12)2;5-3(6)1-2-4(7)8/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  JDIIXBWEIVWTNP-BTJKTKAUSA-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: 342.27

Molecular Weight (Monoisotopic): 341.0949

AlogP: 4.27

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 4.06

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: 0.04

References

1. Gualtieri F, Conti G, Dei S, Giovannoni MP, Nannucci F, Romanelli MN, Scapecchi S, Teodori E, Fanfani L, Ghelardini C..  (1994)  Presynaptic cholinergic modulators as potent cognition enhancers and analgesic drugs. 1. Tropic and 2-phenylpropionic acid esters.,  37  (11): [PMID:8201605] [10.1021/jm00037a022]

Source

Source(1):

• Scientific Literature