(2R,4S)-1-((S)-2-(11-(3-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenyl)propanamido)undecanamido)-3,3-dimethylbutanoyl)-4-(benzyloxy)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA5220918

PubChem CID: 168299102

Max Phase: Preclinical

Molecular Formula: C71H85N11O5S

Molecular Weight: 1204.60

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C71H85N11O5S/c1-47(51-27-29-52(30-28-51)63-48(2)76-46-88-63)77-68(85)60-43-56(87-45-50-20-13-12-14-21-50)44-81(60)69(86)64(70(3,4)5)80-62(84)25-15-10-8-6-7-9-11-16-40-74-61(83)37-26-49-22-17-23-53(42-49)58-35-36-59-67(78-58)82(66(79-59)57-24-18-41-75-65(57)72)55-33-31-54(32-34-55)71(73)38-19-39-71/h12-14,17-18,20-24,27-36,41-42,46-47,56,60,64H,6-11,15-16,19,25-26,37-40,43-45,73H2,1-5H3,(H2,72,75)(H,74,83)(H,77,85)(H,80,84)/t47-,56-,60+,64+/m0/s1

Standard InChI Key: VPXQUOXZEXEWAH-WAPOASIOSA-N

Molfile:

 
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M  END

Associated Targets(Human)

SW-620 (52400 Activities)

Explore this target

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

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

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

AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)

Discover Target: AKT2

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

AKT3 Tchem Serine/threonine-protein kinase AKT3 (3157 Activities)

Discover Target: AKT3

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1204.60	Molecular Weight (Monoisotopic): 1203.6456	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. Yu X, Xu J, Cahuzac KM, Xie L, Shen Y, Chen X, Liu J, Parsons RE, Jin J.. (2022) Novel Allosteric Inhibitor-Derived AKT Proteolysis Targeting Chimeras (PROTACs) Enable Potent and Selective AKT Degradation in KRAS/BRAF Mutant Cells., 65 (20.0): [PMID:36197750] [10.1021/acs.jmedchem.2c01454]

(2R,4S)-1-((S)-2-(11-(3-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenyl)propanamido)undecanamido)-3,3-dimethylbutanoyl)-4-(benzyloxy)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source