ID: ALA1784782
Max Phase: Preclinical
Molecular Formula: C21H32N5O10P
Molecular Weight: 545.49
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](COP(=O)(O)O)C(N)=O)[C@H](C)O
Standard InChI: InChI=1S/C21H32N5O10P/c1-11(19(30)25-16(18(22)29)10-36-37(33,34)35)23-21(32)17(12(2)27)26-20(31)15(24-13(3)28)9-14-7-5-4-6-8-14/h4-8,11-12,15-17,27H,9-10H2,1-3H3,(H2,22,29)(H,23,32)(H,24,28)(H,25,30)(H,26,31)(H2,33,34,35)/t11-,12+,15-,16-,17-/m1/s1
Standard InChI Key: WZJFYJAFGBGTOP-QMWOBKFGSA-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: 545.49 | Molecular Weight (Monoisotopic): 545.1887 | AlogP: -2.82 | #Rotatable Bonds: 14 |
| Polar Surface Area: 246.48 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.36 | CX Basic pKa: | CX LogP: -3.32 | CX LogD: -6.73 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.11 | Np Likeness Score: 0.24 |
| 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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