2-(3-(2-(((S)-1-((2S,4R)-4-Hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-2-oxoethoxy)propoxy)ethyl 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)butanoate

ID: ALA5071597

Chembl Id: CHEMBL5071597

PubChem CID: 166631039

Max Phase: Preclinical

Molecular Formula: C51H63ClN8O8S2

Molecular Weight: 1015.70

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(C(=O)OCCOCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)C1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21

Standard InChI:  InChI=1S/C51H63ClN8O8S2/c1-10-38(43-46-58-57-32(6)60(46)49-41(28(2)31(5)70-49)42(56-43)34-16-18-36(52)19-17-34)50(65)68-23-22-66-20-11-21-67-26-40(62)55-45(51(7,8)9)48(64)59-25-37(61)24-39(59)47(63)54-29(3)33-12-14-35(15-13-33)44-30(4)53-27-69-44/h12-19,27,29,37-39,43,45,61H,10-11,20-26H2,1-9H3,(H,54,63)(H,55,62)/t29-,37+,38?,39-,43?,45+/m0/s1

Standard InChI Key:  OJBCHJOJTIVKFE-UTXUYHLSSA-N

Alternative Forms

  1. Parent:

    ALA5071597

    ---

Associated Targets(Human)

BRD2 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 2 (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1015.70Molecular Weight (Monoisotopic): 1014.3899AlogP: #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