(S)-2-(2-(1-(3-(1H-Indol-3-yl)propanamido)-2-(4-(benzyloxy)phenyl)ethyl)-5-phenylthiazole-4-carboxamido)-4-fluorobenzoic acid

ID: ALA2436037

PubChem CID: 73353954

Max Phase: Preclinical

Molecular Formula: C43H35FN4O5S

Molecular Weight: 738.84

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: O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(F)ccc2C(=O)O)c(-c2ccccc2)s1

Standard InChI: InChI=1S/C43H35FN4O5S/c44-31-18-21-34(43(51)52)36(24-31)47-41(50)39-40(29-11-5-2-6-12-29)54-42(48-39)37(46-38(49)22-17-30-25-45-35-14-8-7-13-33(30)35)23-27-15-19-32(20-16-27)53-26-28-9-3-1-4-10-28/h1-16,18-21,24-25,37,45H,17,22-23,26H2,(H,46,49)(H,47,50)(H,51,52)/t37-/m0/s1

Standard InChI Key: LVAQFNXQCURCMB-QNGWXLTQSA-N

Molfile:

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M  END

Associated Targets(Human)

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

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

Discover Target: PTPN11

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

PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

Discover Target: PTPN6

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

CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)

Discover Target: CDC25B

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

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

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

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

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: 738.84	Molecular Weight (Monoisotopic): 738.2312	AlogP: 8.99	#Rotatable Bonds: 14
Polar Surface Area: 133.41	Molecular Species: ACID	HBA: 6	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.70	CX Basic pKa: ┄	CX LogP: 9.39	CX LogD: 6.08
Aromatic Rings: 7	Heavy Atoms: 54	QED Weighted: 0.09	Np Likeness Score: -0.90

References

1. Chen YT, Tang CL, Ma WP, Gao LX, Wei Y, Zhang W, Li JY, Li J, Nan FJ.. (2013) Design, synthesis, and biological evaluation of novel 2-ethyl-5-phenylthiazole-4-carboxamide derivatives as protein tyrosine phosphatase 1B inhibitors with improved cellular efficacy., 69 [PMID:24090912] [10.1016/j.ejmech.2013.09.017]

(S)-2-(2-(1-(3-(1H-Indol-3-yl)propanamido)-2-(4-(benzyloxy)phenyl)ethyl)-5-phenylthiazole-4-carboxamido)-4-fluorobenzoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source