(S)-3-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanamido)propanamido)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-4-((S)-1-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-carboxy-2-hydroxyethylamino)-4-(methylthio)-1-oxobutan-2-ylamino)-4-(methylthio)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-4-oxobutanoic acid

ID: ALA4227246

PubChem CID: 10351504

Max Phase: Preclinical

Molecular Formula: C59H86N12O20S2

Molecular Weight: 1347.54

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: CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)O

Standard InChI: InChI=1S/C59H86N12O20S2/c1-30(2)47(58(89)71-21-7-9-45(71)55(86)63-38(19-23-93-5)50(81)62-37(18-22-92-4)51(82)68-43(29-74)59(90)91)69-54(85)42(28-73)67-52(83)39(26-46(77)78)64-56(87)44-8-6-20-70(44)57(88)40(25-33-12-16-35(76)17-13-33)65-48(79)31(3)61-53(84)41(27-72)66-49(80)36(60)24-32-10-14-34(75)15-11-32/h10-17,30-31,36-45,47,72-76H,6-9,18-29,60H2,1-5H3,(H,61,84)(H,62,81)(H,63,86)(H,64,87)(H,65,79)(H,66,80)(H,67,83)(H,68,82)(H,69,85)(H,77,78)(H,90,91)/t31-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1

Standard InChI Key: WMDHJFJOXRIVNH-JZPYIPNMSA-N

Molfile:

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M  END

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: 1347.54	Molecular Weight (Monoisotopic): 1346.5523	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. Salem AF, Wang S, Billet S, Chen JF, Udompholkul P, Gambini L, Baggio C, Tseng HR, Posadas EM, Bhowmick NA, Pellecchia M.. (2018) Reduction of Circulating Cancer Cells and Metastases in Breast-Cancer Models by a Potent EphA2-Agonistic Peptide-Drug Conjugate., 61 (5): [PMID:29470068] [10.1021/acs.jmedchem.7b01837]
2. Lodola A, Giorgio C, Incerti M, Zanotti I, Tognolini M.. (2017) Targeting Eph/ephrin system in cancer therapy., 142 [PMID:28780190] [10.1016/j.ejmech.2017.07.029]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source