(2S,4R)-1-((S)-2-(2-(2-(2-(4-(5-((4-((3-chloro-4-fluorophenyl)amino)-6-(4-(piperidin-1-yl)but-2-enamido)quinazolin-7-yl)oxy)pentyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5085885

PubChem CID: 163196376

Max Phase: Preclinical

Molecular Formula: C58H72ClFN12O8S

Molecular Weight: 1151.81

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C58H72ClFN12O8S/c1-38-53(81-37-64-38)40-16-14-39(15-17-40)32-61-56(76)49-29-43(73)34-72(49)57(77)54(58(2,3)4)67-52(75)35-79-27-26-78-25-23-71-33-42(68-69-71)12-7-5-10-24-80-50-31-47-44(55(63-36-62-47)65-41-18-19-46(60)45(59)28-41)30-48(50)66-51(74)13-11-22-70-20-8-6-9-21-70/h11,13-19,28,30-31,33,36-37,43,49,54,73H,5-10,12,20-27,29,32,34-35H2,1-4H3,(H,61,76)(H,66,74)(H,67,75)(H,62,63,65)/b13-11+/t43-,49+,54-/m1/s1

Standard InChI Key: PXQHEFZTJMGFAP-QLJGRUAOSA-N

Molfile:

 
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M  END

Associated Targets(Human)

HCC827 (1172 Activities)

Explore this target

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

EGFR Tclin VHL/EGFR (323 Activities)

Discover Target: EGFR

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: 1151.81	Molecular Weight (Monoisotopic): 1150.4989	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. Shi S, Du Y, Zou Y, Niu J, Cai Z, Wang X, Qiu F, Ding Y, Yang G, Wu Y, Xu Y, Zhu Q.. (2022) Rational Design for Nitroreductase (NTR)-Responsive Proteolysis Targeting Chimeras (PROTACs) Selectively Targeting Tumor Tissues., 65 (6.0): [PMID:35175763] [10.1021/acs.jmedchem.1c02221]

(2S,4R)-1-((S)-2-(2-(2-(2-(4-(5-((4-((3-chloro-4-fluorophenyl)amino)-6-(4-(piperidin-1-yl)but-2-enamido)quinazolin-7-yl)oxy)pentyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source