5-[[(5S)-6-amino-5-[[2-[(9S,15S,21S,27S)-19-[2-(1,3-benzodioxol-5-yl)acetyl]-9,27-dibenzyl-15,21-bis(2-carboxyethyl)-25-(3-cyclohexylpropanoyl)-13-(4-hydroxy-4-oxo-butanoyl)-6,11,17,23,29-pentaoxo-3-thia-7,10,13,16,19,22,25,28-octazabicyclo[28.2.2]tetratriaconta-1(33),30(34),31-trien-7-yl]acetyl]amino]-6-oxo-hexyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

ID: ALA4071045

PubChem CID: 137640354

Max Phase: Preclinical

Molecular Formula: C96H110N12O23S2

Molecular Weight: 1864.13

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: NC(=O)[C@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O

Standard InChI: InChI=1S/C96H110N12O23S2/c97-93(125)76(18-10-11-40-98-96(132)103-65-25-30-72(75(46-65)95(127)128)92-73-31-28-70(109)47-78(73)131-79-48-71(110)29-32-74(79)92)104-84(114)56-107-51-68(42-60-14-6-2-7-15-60)101-83(113)54-105(86(116)35-38-91(123)124)49-66(26-36-89(119)120)99-82(112)55-108(88(118)45-63-21-33-77-80(44-63)130-58-129-77)50-67(27-37-90(121)122)100-81(111)53-106(85(115)34-22-59-12-4-1-5-13-59)52-69(43-61-16-8-3-9-17-61)102-94(126)64-23-19-62(20-24-64)57-133-41-39-87(107)117/h2-3,6-9,14-17,19-21,23-25,28-33,44,46-48,59,66-69,76,109H,1,4-5,10-13,18,22,26-27,34-43,45,49-58H2,(H2,97,125)(H,99,112)(H,100,111)(H,101,113)(H,102,126)(H,104,114)(H,119,120)(H,121,122)(H,123,124)(H,127,128)(H2,98,103,132)/t66-,67-,68-,69-,76-/m0/s1

Standard InChI Key: ANZRNHPEVLXURS-BHFRBWONSA-N

Molfile:

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M  END

Associated Targets(Human)

EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)

Discover Target: EPHA2

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

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

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

NFKBIA Tchem NF-kappaB inhibitor alpha (187 Activities)

Discover Target: NFKBIA

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: 1864.13	Molecular Weight (Monoisotopic): 1862.7248	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Shi Y, Challa S, Sang P, She F, Li C, Gray GM, Nimmagadda A, Teng P, Odom T, Wang Y, van der Vaart A, Li Q, Cai J.. (2017) One-Bead-Two-Compound Thioether Bridged Macrocyclic γ-AApeptide Screening Library against EphA2., 60 (22): [PMID:29111705] [10.1021/acs.jmedchem.7b01280]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source