propyl 2-(4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxyphenyl)acetate

ID: ALA3354350

Chembl Id: CHEMBL3354350

Cas Number: 579494-66-9

PubChem CID: 10286834

Max Phase: Phase

Molecular Formula: C19H29NO5

Molecular Weight: 351.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Azd 3043 | Azd-3043 | Azd3043 | AZD-3043 | AZD3043 | THRX-918661 | AZD-3043|579494-66-9|AZD 3043|AZD3043|UNII-372AB76LQL|Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester|THRX-918661|372AB76LQL|Benzeneacetic acid, 4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-, propyl ester|[4-[(n,n-diethylcarbamoyl)methoxy]-3-ethoxyphenyl]acetic acid propyl ester|(4-((N,N-DIETHYLCARBAMOYL)METHOXY)-3-ETHOXYPHENYL)ACETIC ACID PROPYL ESTER|THRX 918661|SCHEMBL1882795|CHEMBL3354350|AZD 3043 [WShow More⌵

Canonical SMILES:  CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1

Standard InChI:  InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3

Standard InChI Key:  QPUVKSKJCNGSGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3354350

   AZD-3043

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.44

Molecular Weight (Monoisotopic): 351.2046

AlogP: 2.83

#Rotatable Bonds: 11

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.10

References

1. Zhang H, Xu X, Chen Y, Qiu Y, Liu X, Liu BF, Zhang G..  (2015)  Phenyl acetate derivatives, fluorine-substituted on the phenyl group, as rapid recovery hypnotic agents with reflex depression.,  89  [PMID:25462263] [10.1016/j.ejmech.2014.10.073]

2. Unpublished dataset, 

3. Qi Z, Li Z, Zhu M, Zhang X, Zhang G, Zhuang T, Chen Y, Huang L..  (2022)  Design, synthesis, and evaluation of phenylpiperazine-phenylacetate derivatives as rapid recovery hypnotic agents.,  57  [PMID:34896213] [10.1016/j.bmcl.2021.128497]

4. Zhu J, Xiao X, Qin H, Luo Z, Chen Y, Huang C, Jiang X, Liu S, Zhuang T, Zhang G..  (2023)  Design, synthesis and evaluation of heterocyclic 2-phenylacetate derivatives as water-soluble rapid recovery hypnotics.,  82  [PMID:36736494] [10.1016/j.bmcl.2023.129165]

Source

Source(2):

• Scientific Literature
• Clinical Candidates