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)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-29-(naphthalen-1-ylmethyl)-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: ALA3984587

PubChem CID: 134156692

Max Phase: Preclinical

Molecular Formula: C78H113N19O20S

Molecular Weight: 1668.94

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](Cc1cccc2ccccc12)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/C78H113N19O20S/c1-47(2)34-59(75(112)89-57(71(80)108)20-33-118-6)91-77(114)62(37-53-39-81-46-85-53)87-64(99)40-84-78(115)70(48(3)4)93-72(109)49(5)86-74(111)61(36-52-38-83-56-17-10-9-16-55(52)56)92-73(110)58(18-19-63(79)98)90-76(113)60(35-51-14-11-13-50-12-7-8-15-54(50)51)88-66(101)45-117-32-31-116-30-21-82-65(100)41-94-22-24-95(42-67(102)103)26-28-97(44-69(106)107)29-27-96(25-23-94)43-68(104)105/h7-17,38-39,46-49,57-62,70,83H,18-37,40-45H2,1-6H3,(H2,79,98)(H2,80,108)(H,81,85)(H,82,100)(H,84,115)(H,86,111)(H,87,99)(H,88,101)(H,89,112)(H,90,113)(H,91,114)(H,92,110)(H,93,109)(H,102,103)(H,104,105)(H,106,107)/t49-,57-,58-,59-,60-,61-,62-,70-/m0/s1

Standard InChI Key: PHFAOISFLNBBNE-NRYANDHDSA-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: 1668.94	Molecular Weight (Monoisotopic): 1667.8130	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