2-(4-Dimethylcarbamoyloxy-phenyl)-2-phenyl-propionic acid 2-diethylamino-ethyl ester

ID: ALA416974

Chembl Id: CHEMBL416974

PubChem CID: 14537189

Max Phase: Preclinical

Molecular Formula: C24H32N2O4

Molecular Weight: 412.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1

Standard InChI:  InChI=1S/C24H32N2O4/c1-6-26(7-2)17-18-29-22(27)24(3,19-11-9-8-10-12-19)20-13-15-21(16-14-20)30-23(28)25(4)5/h8-16H,6-7,17-18H2,1-5H3

Standard InChI Key:  JNWQHLUYBJFULU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA416974

   2-(4-Dimethylcarbamoyloxy-phenyl)-2-phenyl-propionic acid 2-diethylamino-ethyl ester

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: 412.53

Molecular Weight (Monoisotopic): 412.2362

AlogP: 3.94

#Rotatable Bonds: 9

Polar Surface Area: 59.08

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 4.44

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -0.71

References

1. Leader H, Smejkal RM, Payne CS, Padilla FN, Doctor BP, Gordon RK, Chiang PK..  (1989)  Binary antidotes for organophosphate poisoning: aprophen analogues that are both antimuscarinics and carbamates.,  32  (7): [PMID:2738887] [10.1021/jm00127a020]

Source

Source(1):

• Scientific Literature