2,2-Bis-(4-dimethylcarbamoyloxy-phenyl)-propionic acid 2-diethylamino-ethyl ester

ID: ALA290912

Chembl Id: CHEMBL290912

PubChem CID: 14537193

Max Phase: Preclinical

Molecular Formula: C27H37N3O6

Molecular Weight: 499.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H37N3O6/c1-8-30(9-2)18-19-34-24(31)27(3,20-10-14-22(15-11-20)35-25(32)28(4)5)21-12-16-23(17-13-21)36-26(33)29(6)7/h10-17H,8-9,18-19H2,1-7H3

Standard InChI Key:  RLHGSWGTSDGUJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA290912

   2,2-Bis-(4-dimethylcarbamoyloxy-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: 499.61

Molecular Weight (Monoisotopic): 499.2682

AlogP: 4.00

#Rotatable Bonds: 10

Polar Surface Area: 88.62

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 4.16

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -0.53

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