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

ID: ALA36583

Chembl Id: CHEMBL36583

PubChem CID: 9843814

Max Phase: Preclinical

Molecular Formula: C23H30N2O4

Molecular Weight: 398.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H30N2O4/c1-5-25(6-2)16-17-28-21(26)23(3,18-10-8-7-9-11-18)19-12-14-20(15-13-19)29-22(27)24-4/h7-15H,5-6,16-17H2,1-4H3,(H,24,27)

Standard InChI Key:  LMNLCZMPOVGXTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36583

   2-(4-Methylcarbamoyloxy-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: 398.50

Molecular Weight (Monoisotopic): 398.2206

AlogP: 3.60

#Rotatable Bonds: 9

Polar Surface Area: 67.87

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 4.22

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -0.57

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