2,2',2''-(10-((5S,8S,11S,17S,20S,23S,26S,29S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-29-(biphenyl-4-ylmethyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31,40-decaoxo-33,36-dioxa-2-thia-6,9,12,15,18,21,24,27,30,39-decaazahentetracontan-41-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid

ID: ALA3986732

PubChem CID: 134156478

Max Phase: Preclinical

Molecular Formula: C80H115N19O20S

Molecular Weight: 1694.98

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)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C80H115N19O20S/c1-49(2)36-61(77(114)91-59(73(82)110)22-35-120-6)93-79(116)64(39-56-41-83-48-87-56)89-66(101)42-86-80(117)72(50(3)4)95-74(111)51(5)88-76(113)63(38-55-40-85-58-15-11-10-14-57(55)58)94-75(112)60(20-21-65(81)100)92-78(115)62(37-52-16-18-54(19-17-52)53-12-8-7-9-13-53)90-68(103)47-119-34-33-118-32-23-84-67(102)43-96-24-26-97(44-69(104)105)28-30-99(46-71(108)109)31-29-98(27-25-96)45-70(106)107/h7-19,40-41,48-51,59-64,72,85H,20-39,42-47H2,1-6H3,(H2,81,100)(H2,82,110)(H,83,87)(H,84,102)(H,86,117)(H,88,113)(H,89,101)(H,90,103)(H,91,114)(H,92,115)(H,93,116)(H,94,112)(H,95,111)(H,104,105)(H,106,107)(H,108,109)/t51-,59-,60-,61-,62-,63-,64-,72-/m0/s1

Standard InChI Key: YURTVNPUGXZXLM-WKNVOULBSA-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: 1694.98	Molecular Weight (Monoisotopic): 1693.8286	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)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source