2,2',2''-(10-(2-(2-(4-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28-octaoxo-2-thia-6,9,12,15,18,21,24,27-octaazanonacosan-29-yl)piperazin-1-yl)ethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid

ID: ALA3980433

PubChem CID: 134157223

Max Phase: Preclinical

Molecular Formula: C67H106N20O17S

Molecular Weight: 1495.78

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CN1CCN(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C67H106N20O17S/c1-41(2)29-50(65(102)78-48(61(69)98)13-28-105-6)79-66(103)52(31-45-33-70-40-74-45)77-54(89)34-73-67(104)60(42(3)4)81-62(99)43(5)75-64(101)51(30-44-32-72-47-10-8-7-9-46(44)47)80-63(100)49(11-12-53(68)88)76-56(91)36-84-18-16-82(17-19-84)15-14-71-55(90)35-83-20-22-85(37-57(92)93)24-26-87(39-59(96)97)27-25-86(23-21-83)38-58(94)95/h7-10,32-33,40-43,48-52,60,72H,11-31,34-39H2,1-6H3,(H2,68,88)(H2,69,98)(H,70,74)(H,71,90)(H,73,104)(H,75,101)(H,76,91)(H,77,89)(H,78,102)(H,79,103)(H,80,100)(H,81,99)(H,92,93)(H,94,95)(H,96,97)/t43-,48-,49-,50-,51-,52-,60-/m0/s1

Standard InChI Key: VSBYFTODSOFZKG-DNCOJZTMSA-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: 1495.78	Molecular Weight (Monoisotopic): 1494.7766	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source