N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxo-3-piperidyl)-1-oxoisoindolin-4-yl]carbamoyl]phenyl]azo]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thiazole-5-carboxamide

ID: ALA4455882

PubChem CID: 155525126

Max Phase: Preclinical

Molecular Formula: C50H49ClN12O6S

Molecular Weight: 981.54

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCOc3ccc(/N=N/c4ccc(C(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)cc3)CC2)n1

Standard InChI: InChI=1S/C50H49ClN12O6S/c1-30-7-5-9-38(51)45(30)58-48(67)41-28-52-50(70-41)56-42-27-43(54-31(2)53-42)62-24-22-61(23-25-62)21-3-4-26-69-35-17-15-34(16-18-35)60-59-33-13-11-32(12-14-33)46(65)55-39-10-6-8-36-37(39)29-63(49(36)68)40-19-20-44(64)57-47(40)66/h5-18,27-28,40H,3-4,19-26,29H2,1-2H3,(H,55,65)(H,58,67)(H,57,64,66)(H,52,53,54,56)/b60-59+

Standard InChI Key: DYBUXZNKVNIICM-BCLHHTJESA-N

Molfile:

 
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M  END

Associated Targets(Human)

ABL1 Tclin Cereblon/BCR/ABL (220 Activities)

Discover Target: ABL1

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

ABL1 Tclin Protein cereblon/Tyrosine-protein kinase ABL1 (15 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

A549 (127892 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

MCF7 (126967 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: 981.54	Molecular Weight (Monoisotopic): 980.3307	AlogP: 8.61	#Rotatable Bonds: 16
Polar Surface Area: 215.81	Molecular Species: BASE	HBA: 15	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.49	CX Basic pKa: 8.59	CX LogP: 8.06	CX LogD: 7.79
Aromatic Rings: 6	Heavy Atoms: 70	QED Weighted: 0.04	Np Likeness Score: -1.38

References

1. Jin YH, Lu MC, Wang Y, Shan WX, Wang XY, You QD, Jiang ZY.. (2020) Azo-PROTAC: Novel Light-Controlled Small-Molecule Tool for Protein Knockdown., 63 (9): [PMID:32153174] [10.1021/acs.jmedchem.9b02058]
2. Jin YH, Lu MC, Wang Y, Shan WX, Wang XY, You QD, Jiang ZY.. (2020) Azo-PROTAC: Novel Light-Controlled Small-Molecule Tool for Protein Knockdown., 63 (9): [PMID:32153174] [10.1021/acs.jmedchem.9b02058]

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxo-3-piperidyl)-1-oxoisoindolin-4-yl]carbamoyl]phenyl]azo]phenoxy]butyl]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