(2S,4R)-1-((S)-2-(6-(4-(4-((8-(3-acrylamidophenyl)-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)hexanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4753700

PubChem CID: 162653814

Max Phase: Preclinical

Molecular Formula: C56H67N11O7S

Molecular Weight: 1038.29

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1

Standard InChI: InChI=1S/C56H67N11O7S/c1-8-47(69)60-39-13-12-14-41(28-39)67-49(71)27-35(2)43-32-58-55(63-52(43)67)61-44-21-20-40(29-46(44)74-7)65-25-23-64(24-26-65)22-11-9-10-15-48(70)62-51(56(4,5)6)54(73)66-33-42(68)30-45(66)53(72)57-31-37-16-18-38(19-17-37)50-36(3)59-34-75-50/h8,12-14,16-21,27-29,32,34,42,45,51,68H,1,9-11,15,22-26,30-31,33H2,2-7H3,(H,57,72)(H,60,69)(H,62,70)(H,58,61,63)/t42-,45+,51-/m1/s1

Standard InChI Key: CBWIPIZLLNOTMZ-PDMHGPQCSA-N

Molfile:

 
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M  END

Associated Targets(Human)

EGFR Tclin VHL/EGFR (323 Activities)

Discover Target: EGFR

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

NCI-H1975 (4994 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: 1038.29	Molecular Weight (Monoisotopic): 1037.4946	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. Zhang X,Xu F,Tong L,Zhang T,Xie H,Lu X,Ren X,Ding K. (2020) Design and synthesis of selective degraders of EGFR mutant., 192 [PMID:32171162] [10.1016/j.ejmech.2020.112199]
2. Zhao HY, Wang HP, Mao YZ, Zhang H, Xin M, Xi XX, Lei H, Mao S, Li DH, Zhang SQ.. (2022) Discovery of Potent PROTACs Targeting EGFR Mutants through the Optimization of Covalent EGFR Ligands., 65 (6.0): [PMID:35254067] [10.1021/acs.jmedchem.1c01827]

(2S,4R)-1-((S)-2-(6-(4-(4-((8-(3-acrylamidophenyl)-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)hexanamido)-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