2-(5-{Benzyl-[2-(1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-amino}-5-carboxy-pentylamino)-4-chloro-5-sulfamoyl-benzoic acid ethyl ester hydrochloride

ID: ALA2448086

PubChem CID: 73348094

Max Phase: Preclinical

Molecular Formula: C37H48Cl2N4O9S

Molecular Weight: 759.32

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCCCC[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC.Cl

Standard InChI: InChI=1S/C37H47ClN4O9S.ClH/c1-4-50-36(46)28-22-33(52(39,48)49)29(38)23-31(28)40-21-13-12-18-32(35(44)45)42(24-27-16-10-7-11-17-27)34(43)25(3)41-30(37(47)51-5-2)20-19-26-14-8-6-9-15-26;/h6-11,14-17,22-23,25,30,32,40-41H,4-5,12-13,18-21,24H2,1-3H3,(H,44,45)(H2,39,48,49);1H/t25-,30-,32+;/m0./s1

Standard InChI Key: TUJMQZSQFOXCEC-LQCAPSNESA-N

Molfile:

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M  END

Associated Targets(non-human)

Ace Angiotensin-converting enzyme (1080 Activities)

Discover Target: Ace

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 759.32	Molecular Weight (Monoisotopic): 758.2752	AlogP: 4.77	#Rotatable Bonds: 21
Polar Surface Area: 194.43	Molecular Species: ACID	HBA: 10	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 13	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.54	CX Basic pKa: 5.20	CX LogP: 4.34	CX LogD: 2.73
Aromatic Rings: 3	Heavy Atoms: 52	QED Weighted: 0.09	Np Likeness Score: -0.77

References

1. Barton JN, Piwinski JJ, Skiles JW, Regan JR, Menard PR, Desai R, Golec FS, Reilly LW, Goetzen T, Ueng SN.. (1990) Angiotensin-converting enzyme inhibitors. 9. Novel [[N-(1-carboxy-3-phenylpropyl)amino]acyl]glycine derivatives with diuretic activity., 33 (6): [PMID:2342054] [10.1021/jm00168a012]

2-(5-{Benzyl-[2-(1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-amino}-5-carboxy-pentylamino)-4-chloro-5-sulfamoyl-benzoic acid ethyl ester hydrochloride

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source