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-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

ID: ALA5087181

Chembl Id: CHEMBL5087181

PubChem CID: 162679304

Max Phase: Preclinical

Molecular Formula: C49H59ClN8O8S2

Molecular Weight: 987.65

Molecule Type: Unknown

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C49H59ClN8O8S2/c1-27-30(4)68-48-41(27)42(33-14-16-35(50)17-15-33)53-37(45-56-55-31(5)58(45)48)23-40(61)66-21-20-64-18-9-19-65-25-39(60)54-44(49(6,7)8)47(63)57-24-36(59)22-38(57)46(62)52-28(2)32-10-12-34(13-11-32)43-29(3)51-26-67-43/h10-17,26,28,36-38,44,59H,9,18-25H2,1-8H3,(H,52,62)(H,54,60)/t28-,36+,37-,38-,44+/m0/s1

Standard InChI Key:  CWTFXHWWWKKEQI-QQRWPDCKSA-N

Alternative Forms

  1. Parent:

    ALA5087181

    ---

Associated Targets(Human)

BRD4 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 (105 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD3 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 3 (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD2 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 2 (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MV4-11 (7307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CWR22R (2180 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VHL Tchem Von Hippel-Lindau disease tumor suppressor (136 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: 987.65Molecular Weight (Monoisotopic): 986.3586AlogP: 6.96#Rotatable Bonds: 18
Polar Surface Area: 199.46Molecular Species: NEUTRALHBA: 15HBD: 3
#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.20CX Basic pKa: 4.24CX LogP: 4.96CX LogD: 4.95
Aromatic Rings: 5Heavy Atoms: 68QED Weighted: 0.06Np Likeness Score: -0.80

References

1. Klein VG, Bond AG, Craigon C, Lokey RS, Ciulli A..  (2021)  Amide-to-Ester Substitution as a Strategy for Optimizing PROTAC Permeability and Cellular Activity.,  64  (24.0): [PMID:34881891] [10.1021/acs.jmedchem.1c01496]

Source