N-(2-chloro-6-methylphenyl)-2-(6-(4-((S)-3-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidine-1-carbonyl)-2,2-dimethyl-5-oxo-11,14,17-trioxa-4-azatricosan-23-yl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide

ID: ALA4544893

PubChem CID: 129072784

Max Phase: Preclinical

Molecular Formula: C58H80ClN11O8S2

Molecular Weight: 1158.93

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1

Standard InChI: InChI=1S/C58H80ClN11O8S2/c1-39-15-14-16-45(59)51(39)67-55(74)47-36-61-57(80-47)65-48-34-49(64-41(3)63-48)69-25-23-68(24-26-69)22-11-7-8-12-27-76-29-31-78-32-30-77-28-13-9-10-17-50(72)66-53(58(4,5)6)56(75)70-37-44(71)33-46(70)54(73)60-35-42-18-20-43(21-19-42)52-40(2)62-38-79-52/h14-16,18-21,34,36,38,44,46,53,71H,7-13,17,22-33,35,37H2,1-6H3,(H,60,73)(H,66,72)(H,67,74)(H,61,63,64,65)/t44-,46+,53-/m1/s1

Standard InChI Key: MQXNKLLRIGGEOE-NJZQEGHZSA-N

Molfile:

 
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M  END

Associated Targets(Human)

ABL1 Tclin VHL/ABL1 (3 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABL1 Tclin VHL/BCR-ABL1 (66 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

K562 (73714 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1158.93	Molecular Weight (Monoisotopic): 1157.5321	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: ┄

References

1. Edmondson SD, Yang B, Fallan C.. (2019) Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges., 29 (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]
2. Zhao Q, Ren C, Liu L, Chen J, Shao Y, Sun N, Sun R, Kong Y, Ding X, Zhang X, Xu Y, Yang B, Yin Q, Yang X, Jiang B.. (2019) Discovery of SIAIS178 as an Effective BCR-ABL Degrader by Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase., 62 (20): [PMID:31539241] [10.1021/acs.jmedchem.9b01264]
3. Kargbo RB.. (2020) Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer., 11 (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

N-(2-chloro-6-methylphenyl)-2-(6-(4-((S)-3-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidine-1-carbonyl)-2,2-dimethyl-5-oxo-11,14,17-trioxa-4-azatricosan-23-yl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source