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Compounds
ALA5085093

(S)-13-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)-benzyl)carbamoyl)pyrrolidine-1-carbonyl)-14,14-dimethyl-11-oxo-3,6,9-trioxa-12-azapentadecyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)propanoate

ID: ALA5085093

Chembl Id: CHEMBL5085093

PubChem CID: 166632832

Max Phase: Preclinical

Molecular Formula: C50H61ClN8O9S2

Molecular Weight: 1017.67

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C(C)C2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI: InChI=1S/C50H61ClN8O9S2/c1-28-31(4)70-48-40(28)42(34-13-15-36(51)16-14-34)55-41(45-57-56-32(5)59(45)48)29(2)49(64)68-22-21-66-18-17-65-19-20-67-26-39(61)54-44(50(6,7)8)47(63)58-25-37(60)23-38(58)46(62)52-24-33-9-11-35(12-10-33)43-30(3)53-27-69-43/h9-16,27,29,37-38,41,44,60H,17-26H2,1-8H3,(H,52,62)(H,54,61)/t29?,37-,38+,41?,44-/m1/s1

Standard InChI Key: CCUKRMXVWCJEFT-ROGAKVHTSA-N

Alternative Forms

Parent:

ALA5085093
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Associated Targets(Human)

BRD2 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 2 (53 Activities)

Discover Target: BRD2

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1017.67	Molecular Weight (Monoisotopic): 1016.3691	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. Bond AG, Craigon C, Chan KH, Testa A, Karapetsas A, Fasimoye R, Macartney T, Blow JJ, Alessi DR, Ciulli A.. (2021) Development of BromoTag: A "Bump-and-Hole"-PROTAC System to Induce Potent, Rapid, and Selective Degradation of Tagged Target Proteins., 64 (20.0): [PMID:34652918] [10.1021/acs.jmedchem.1c01532]

Source

Source(1):

Scientific Literature