3-((E)-(4-(((6S,9S,15S,18S,21S,24S,27S,30S)-1-amino-6-(2-aminoacetamido)-15-benzyl-9-sec-butyl-30-(2-(carboxymethylamino)-2-oxoethylcarbamoyl)-21-(3-guanidinopropyl)-24-((R)-1-hydroxyethyl)-1-imino-18-isobutyl-27-methyl-7,10,13,16,19,22,25,28,36-nonaoxo-2,8,11,14,17,20,23,26,29,35-decaazanonatriacontan-39-yl)(methyl)amino)phenyl)diazenyl)-7-(diethylamino)-5-phenylphenazin-5-ium

ID: ALA4228812

PubChem CID: 145987728

Max Phase: Preclinical

Molecular Formula: C87H126N25O15+

Molecular Weight: 1762.13

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCN(C)c1ccc(/N=N/c2ccc3nc4ccc(N(CC)CC)cc4[n+](-c4ccccc4)c3c2)cc1)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O

Standard InChI: InChI=1S/C87H125N25O15/c1-10-53(6)76(106-80(122)65(101-72(115)48-88)29-21-41-94-86(89)90)84(126)98-50-74(117)102-68(45-56-24-15-13-16-25-56)83(125)105-67(44-52(4)5)82(124)104-66(30-22-42-95-87(91)92)81(123)107-77(55(8)113)85(127)99-54(7)78(120)103-64(79(121)97-49-73(116)96-51-75(118)119)28-19-20-40-93-71(114)31-23-43-110(9)59-35-32-57(33-36-59)108-109-58-34-38-62-69(46-58)112(60-26-17-14-18-27-60)70-47-61(111(11-2)12-3)37-39-63(70)100-62/h13-18,24-27,32-39,46-47,52-55,64-68,76-77,113H,10-12,19-23,28-31,40-45,48-51,88H2,1-9H3,(H20-,89,90,91,92,93,94,95,96,97,98,99,101,102,103,104,105,106,107,114,115,116,117,118,119,120,121,122,123,124,125,126,127)/p+1/t53-,54-,55+,64-,65-,66-,67-,68-,76-,77?/m0/s1

Standard InChI Key: CEPPRNMKCYPFCA-DXLCEBHHSA-O

Molfile:

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M  CHG  1  23   1
M  END

Associated Targets(Human)

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

Discover Target: MMP14

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

MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)

Discover Target: MMP2

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

MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)

Discover Target: MMP9

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1762.13	Molecular Weight (Monoisotopic): 1760.9860	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. Stallivieri A, Colombeau L, Devy J, Etique N, Chaintreuil C, Myrzakhmetov B, Achard M, Baros F, Arnoux P, Vanderesse R, Frochot C.. (2018) New photodynamic molecular beacons (PMB) as potential cancer-targeted agents in PDT., 26 (3): [PMID:29338907] [10.1016/j.bmc.2017.12.034]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source