(2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-N-((S)-3-(4-bromophenyl)-1-(4-(4-methylthiazol-5-yl)phenyl)propyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA5204442

Chembl Id: CHEMBL5204442

PubChem CID: 168293583

Max Phase: Preclinical

Molecular Formula: C32H39BrN4O4S

Molecular Weight: 655.66

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCc1ccc(Br)cc1)c1ccc(-c2scnc2C)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C32H39BrN4O4S/c1-19-28(42-18-34-19)23-11-9-22(10-12-23)26(15-8-21-6-13-24(33)14-7-21)36-30(40)27-16-25(39)17-37(27)31(41)29(32(3,4)5)35-20(2)38/h6-7,9-14,18,25-27,29,39H,8,15-17H2,1-5H3,(H,35,38)(H,36,40)/t25-,26+,27+,29-/m1/s1

Standard InChI Key:  FHVBVBRMHZSUGI-UYIZUTNXSA-N

Alternative Forms

  1. Parent:

    ALA5204442

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
786-0 (47912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 655.66Molecular Weight (Monoisotopic): 654.1875AlogP: 5.18#Rotatable Bonds: 9
Polar Surface Area: 111.63Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.57CX Basic pKa: 2.65CX LogP: 3.96CX LogD: 3.96
Aromatic Rings: 3Heavy Atoms: 42QED Weighted: 0.29Np Likeness Score: -0.38

References

1. Xue X, Kang JB, Yang X, Li N, Chang L, Ji J, Meng XK, Zhang HQ, Zhong Y, Yu SP, Wu WY, Wang XL, Li NG, Sun SL..  (2022)  An efficient strategy for digging protein-protein interactions for rational drug design - A case study with HIF-1α/VHL.,  227  [PMID:34638033] [10.1016/j.ejmech.2021.113871]

Source