2,2',2''-(10-(2-((R)-1-((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)-2-oxoazepan-3-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid

ID: ALA3978062

PubChem CID: 134152895

Max Phase: Preclinical

Molecular Formula: C67H103N19O18S

Molecular Weight: 1494.74

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)CN1CCCC[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O)C(C)C)C(N)=O

Standard InChI: InChI=1S/C67H103N19O18S/c1-39(2)27-49(64(101)78-46(60(69)97)16-26-105-6)79-65(102)51(29-43-31-70-38-73-43)77-53(88)32-72-66(103)59(40(3)4)81-61(98)41(5)74-63(100)50(28-42-30-71-45-12-8-7-11-44(42)45)80-62(99)47(14-15-52(68)87)75-55(90)34-86-17-10-9-13-48(67(86)104)76-54(89)33-82-18-20-83(35-56(91)92)22-24-85(37-58(95)96)25-23-84(21-19-82)36-57(93)94/h7-8,11-12,30-31,38-41,46-51,59,71H,9-10,13-29,32-37H2,1-6H3,(H2,68,87)(H2,69,97)(H,70,73)(H,72,103)(H,74,100)(H,75,90)(H,76,89)(H,77,88)(H,78,101)(H,79,102)(H,80,99)(H,81,98)(H,91,92)(H,93,94)(H,95,96)/t41-,46-,47-,48+,49-,50-,51-,59-/m0/s1

Standard InChI Key: HFJNWTRQCKCOID-IXSOTNPPSA-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: 1494.74	Molecular Weight (Monoisotopic): 1493.7449	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