N-(2-Chloro-6-methylphenyl)-2-((6-(4-((S)-13-((3R,4S)-3-hydroxy-4-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidine-1-carbonyl)-14,14-dimethyl-11-oxo-3,6,9-trioxa-12-azapentadecan-1-oyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

ID: ALA4586984

PubChem CID: 155566637

Max Phase: Preclinical

Molecular Formula: C50H62ClN11O9S2

Molecular Weight: 1060.70

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCC(=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/C50H62ClN11O9S2/c1-30-8-7-9-36(51)43(30)59-47(67)38-25-53-49(73-38)57-39-23-40(56-32(3)55-39)60-14-16-61(17-15-60)42(65)28-71-21-19-69-18-20-70-27-41(64)58-45(50(4,5)6)48(68)62-26-35(63)22-37(62)46(66)52-24-33-10-12-34(13-11-33)44-31(2)54-29-72-44/h7-13,23,25,29,35,37,45,63H,14-22,24,26-28H2,1-6H3,(H,52,66)(H,58,64)(H,59,67)(H,53,55,56,57)/t35-,37+,45-/m1/s1

Standard InChI Key: RBKNGLNTEHKHIJ-ZIBKGDFVSA-N

Molfile:

 
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Associated Targets(Human)

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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: 1060.70	Molecular Weight (Monoisotopic): 1059.3862	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. 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]

N-(2-Chloro-6-methylphenyl)-2-((6-(4-((S)-13-((3R,4S)-3-hydroxy-4-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)-pyrrolidine-1-carbonyl)-14,14-dimethyl-11-oxo-3,6,9-trioxa-12-azapentadecan-1-oyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source