2-(4-{2-[3-(4-Benzoyl-phenyl)-2-(3-carboxy-propionylamino)-propionylamino]-2-pentylcarbamoyl-ethyl}-phenoxy)-malonic acid

ID: ALA2111278

PubChem CID: 11966948

Max Phase: Preclinical

Molecular Formula: C37H41N3O11

Molecular Weight: 703.75

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCC(=O)O

Standard InChI: InChI=1S/C37H41N3O11/c1-2-3-7-20-38-34(45)28(21-24-12-16-27(17-13-24)51-33(36(47)48)37(49)50)40-35(46)29(39-30(41)18-19-31(42)43)22-23-10-14-26(15-11-23)32(44)25-8-5-4-6-9-25/h4-6,8-17,28-29,33H,2-3,7,18-22H2,1H3,(H,38,45)(H,39,41)(H,40,46)(H,42,43)(H,47,48)(H,49,50)/t28-,29-/m0/s1

Standard InChI Key: ISNKTZRVRLHEQL-VMPREFPWSA-N

Molfile:

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M  END

Associated Targets(Human)

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)

Discover Target: PTPN1

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

PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)

Discover Target: PTPRF

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

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Ptpn11 Protein-tyrosine phosphatase 2C (89 Activities)

Discover Target: Ptpn11

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: 703.75	Molecular Weight (Monoisotopic): 703.2741	AlogP: 2.76	#Rotatable Bonds: 21
Polar Surface Area: 225.50	Molecular Species: ACID	HBA: 8	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 2.32	CX Basic pKa: ┄	CX LogP: 3.80	CX LogD: -5.04
Aromatic Rings: 3	Heavy Atoms: 51	QED Weighted: 0.05	Np Likeness Score: -0.12

References

1. Larsen SD, Barf T, Liljebris C, May PD, Ogg D, O'Sullivan TJ, Palazuk BJ, Schostarez HJ, Stevens FC, Bleasdale JE.. (2002) Synthesis and biological activity of a novel class of small molecular weight peptidomimetic competitive inhibitors of protein tyrosine phosphatase 1B., 45 (3): [PMID:11806712] [10.1021/jm010393s]

2-(4-{2-[3-(4-Benzoyl-phenyl)-2-(3-carboxy-propionylamino)-propionylamino]-2-pentylcarbamoyl-ethyl}-phenoxy)-malonic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source