ethyl(S)-4-((2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamido)-4-(4-(4-methylthiazol-5-yl)phenyl)butanoate

ID: ALA5207858

Chembl Id: CHEMBL5207858

PubChem CID: 168297892

Max Phase: Preclinical

Molecular Formula: C29H40N4O6S

Molecular Weight: 572.73

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1

Standard InChI:  InChI=1S/C29H40N4O6S/c1-7-39-24(36)13-12-22(19-8-10-20(11-9-19)25-17(2)30-16-40-25)32-27(37)23-14-21(35)15-33(23)28(38)26(29(4,5)6)31-18(3)34/h8-11,16,21-23,26,35H,7,12-15H2,1-6H3,(H,31,34)(H,32,37)/t21-,22+,23+,26-/m1/s1

Standard InChI Key:  ILWKYCPEGDBEFU-QTZVNIFKSA-N

Alternative Forms

  1. Parent:

    ALA5207858

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Associated Targets(Human)

U2OS (164939 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 572.73Molecular Weight (Monoisotopic): 572.2669AlogP: 3.13#Rotatable Bonds: 10
Polar Surface Area: 137.93Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.59CX Basic pKa: 2.65CX LogP: 1.24CX LogD: 1.24
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.37Np Likeness Score: -0.30

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