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

ID: ALA3983862

PubChem CID: 134156977

Max Phase: Preclinical

Molecular Formula: C75H117N19O18S

Molecular Weight: 1604.94

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]1CC[C@H](CNC(=O)[C@H]2CC[C@H](CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)CC1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C75H117N19O18S/c1-44(2)31-57(73(110)86-55(67(77)104)21-30-113-6)88-74(111)59(33-52-37-78-43-83-52)85-61(96)38-82-75(112)66(45(3)4)90-68(105)46(5)84-72(109)58(32-51-36-79-54-10-8-7-9-53(51)54)89-71(108)56(19-20-60(76)95)87-70(107)50-17-13-48(14-18-50)35-81-69(106)49-15-11-47(12-16-49)34-80-62(97)39-91-22-24-92(40-63(98)99)26-28-94(42-65(102)103)29-27-93(25-23-91)41-64(100)101/h7-10,36-37,43-50,55-59,66,79H,11-35,38-42H2,1-6H3,(H2,76,95)(H2,77,104)(H,78,83)(H,80,97)(H,81,106)(H,82,112)(H,84,109)(H,85,96)(H,86,110)(H,87,107)(H,88,111)(H,89,108)(H,90,105)(H,98,99)(H,100,101)(H,102,103)/t46-,47-,48-,49-,50-,55-,56-,57-,58-,59-,66-/m0/s1

Standard InChI Key: XCBTVNINWLMGAW-VOWDUPPTSA-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: 1604.94	Molecular Weight (Monoisotopic): 1603.8545	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