(S)-2-((S)-2-((S)-1-((S)-2-acetamido-3-(phosphonooxy)propanoyl)pyrrolidine-2-carboxamido)-3-methylbutanamido)-3-phenylpropanoic acid

ID: ALA1784785

Chembl Id: CHEMBL1784785

PubChem CID: 53310711

Max Phase: Preclinical

Molecular Formula: C24H35N4O10P

Molecular Weight: 570.54

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C24H35N4O10P/c1-14(2)20(22(31)26-17(24(33)34)12-16-8-5-4-6-9-16)27-21(30)19-10-7-11-28(19)23(32)18(25-15(3)29)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1

Standard InChI Key:  IZSRGVDFKUWJHP-MUGJNUQGSA-N

Associated Targets(Human)

BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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: 570.54Molecular Weight (Monoisotopic): 570.2091AlogP: -0.46#Rotatable Bonds: 13
Polar Surface Area: 211.67Molecular Species: ACIDHBA: 7HBD: 6
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.36CX Basic pKa: CX LogP: -0.72CX LogD: -7.36
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.17Np Likeness Score: -0.06

References

1. Yuan Z, Kumar EA, Kizhake S, Natarajan A..  (2011)  Structure-activity relationship studies to probe the phosphoprotein binding site on the carboxy terminal domains of the breast cancer susceptibility gene 1.,  54  (12): [PMID:21574625] [10.1021/jm1016413]
2. Yuan Z, Kumar EA, Campbell SJ, Palermo NY, Kizhake S, Mark Glover JN, Natarajan A..  (2011)  Exploiting the P-1 pocket of BRCT domains toward a structure guided inhibitor design.,  (10): [PMID:22046493] [10.1021/ml200147a]

Source