ID: ALA1784779
Chembl Id: CHEMBL1784779
PubChem CID: 53310566
Max Phase: Preclinical
Molecular Formula: C23H34N5O11P
Molecular Weight: 587.52
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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C23H34N5O11P/c1-12(29)19(22(34)26-16(20(24)32)10-14-5-7-15(31)8-6-14)27-21(33)18-4-3-9-28(18)23(35)17(25-13(2)30)11-39-40(36,37)38/h5-8,12,16-19,29,31H,3-4,9-11H2,1-2H3,(H2,24,32)(H,25,30)(H,26,34)(H,27,33)(H2,36,37,38)/t12-,16+,17+,18+,19+/m1/s1
Standard InChI Key: WTGXUZBOJAWDBA-WYIQVNFWSA-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: 587.52 | Molecular Weight (Monoisotopic): 587.1992 | AlogP: -2.62 | #Rotatable Bonds: 13 |
| Polar Surface Area: 257.92 | Molecular Species: ACID | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.36 | CX Basic pKa: ┄ | CX LogP: -3.35 | CX LogD: -6.76 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: 0.15 |
| 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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