ID: ALA2369532

Max Phase: Preclinical

Molecular Formula: C27H36N5O10P

Molecular Weight: 621.58

Molecule Type: Protein

Associated Items:

Representations

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](Cc1cccc2ccccc12)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C27H36N5O10P/c1-15(33)23(26(37)30-20(24(28)35)13-18-9-5-8-17-7-3-4-10-19(17)18)31-25(36)22-11-6-12-32(22)27(38)21(29-16(2)34)14-42-43(39,40)41/h3-5,7-10,15,20-23,33H,6,11-14H2,1-2H3,(H2,28,35)(H,29,34)(H,30,37)(H,31,36)(H2,39,40,41)/t15-,20+,21+,22+,23+/m1/s1

Standard InChI Key:  YZPWVLRUFJPKLM-GQWWAVAVSA-N

Associated Targets(Human)

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

Properties

Molecular Weight: 621.58Molecular Weight (Monoisotopic): 621.2200AlogP: -1.18#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: -2.06CX LogD: -5.47
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.13Np Likeness Score: -0.07

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]

Source