(S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-oxopropyl dihydrogen phosphate

ID: ALA1784774

Chembl Id: CHEMBL1784774

PubChem CID: 53310143

Max Phase: Preclinical

Molecular Formula: C23H34N5O10P

Molecular Weight: 571.52

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(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C23H34N5O10P/c1-13(29)19(22(33)26-16(20(24)31)11-15-7-4-3-5-8-15)27-21(32)18-9-6-10-28(18)23(34)17(25-14(2)30)12-38-39(35,36)37/h3-5,7-8,13,16-19,29H,6,9-12H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,32)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1

Standard InChI Key:  JKRMLYVVJPGAFG-RUZYHRDJSA-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: 571.52Molecular Weight (Monoisotopic): 571.2043AlogP: -2.33#Rotatable Bonds: 13
Polar Surface Area: 237.69Molecular Species: ACIDHBA: 8HBD: 7
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.36CX Basic pKa: CX LogP: -3.05CX LogD: -6.46
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.12Np Likeness Score: 0.01

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