ID: ALA1784775
Chembl Id: CHEMBL1784775
PubChem CID: 53310422
Max Phase: Preclinical
Molecular Formula: C22H32N5O10P
Molecular Weight: 557.50
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C22H32N5O10P/c1-13(29)24-17(12-37-38(34,35)36)22(33)27-9-5-8-18(27)21(32)26-16(11-28)20(31)25-15(19(23)30)10-14-6-3-2-4-7-14/h2-4,6-7,15-18,28H,5,8-12H2,1H3,(H2,23,30)(H,24,29)(H,25,31)(H,26,32)(H2,34,35,36)/t15-,16-,17-,18-/m0/s1
Standard InChI Key: PURWGEZEOJNCDO-XSLAGTTESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 557.50 | Molecular Weight (Monoisotopic): 557.1887 | AlogP: -2.72 | #Rotatable Bonds: 13 |
| Polar Surface Area: 237.69 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.36 | CX Basic pKa: ┄ | CX LogP: -3.46 | CX LogD: -6.87 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.12 | Np Likeness Score: -0.01 |
| 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] |
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