ID: ALA1784781
Chembl Id: CHEMBL1784781
PubChem CID: 53310568
Max Phase: Preclinical
Molecular Formula: C24H34N5O9P
Molecular Weight: 567.54
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C24H34N5O9P/c1-15(30)26-18(14-38-39(35,36)37)23(33)29-12-6-10-20(29)24(34)28-11-5-9-19(28)22(32)27-17(21(25)31)13-16-7-3-2-4-8-16/h2-4,7-8,17-20H,5-6,9-14H2,1H3,(H2,25,31)(H,26,30)(H,27,32)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
Standard InChI Key: CCAOERVBYOHJMK-MUGJNUQGSA-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: 567.54 | Molecular Weight (Monoisotopic): 567.2094 | AlogP: -1.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 208.67 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.36 | CX Basic pKa: ┄ | CX LogP: -2.15 | CX LogD: -5.55 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -0.22 |
| 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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