ID: ALA263685
Chembl Id: CHEMBL263685
PubChem CID: 44345270
Max Phase: Preclinical
Molecular Formula: C47H76N10O12
Molecular Weight: 973.18
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
Standard InChI: InChI=1S/C47H76N10O12/c1-10-27(8)36(49)45(66)53-31(21-24(2)3)41(62)50-28(9)39(60)51-30(18-19-35(48)59)40(61)55-37(25(4)5)46(67)57-20-14-17-34(57)44(65)52-32(22-29-15-12-11-13-16-29)42(63)54-33(23-58)43(64)56-38(26(6)7)47(68)69/h11-13,15-16,24-28,30-34,36-38,58H,10,14,17-23,49H2,1-9H3,(H2,48,59)(H,50,62)(H,51,60)(H,52,65)(H,53,66)(H,54,63)(H,55,61)(H,56,64)(H,68,69)/t27-,28-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1
Standard InChI Key: BNNNOPCOUAIGBK-BTTDOTOKSA-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: 973.18 | Molecular Weight (Monoisotopic): 972.5644 | AlogP: -1.29 | #Rotatable Bonds: 28 |
| Polar Surface Area: 350.65 | Molecular Species: ACID | HBA: 12 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 8.21 | CX LogP: -3.05 | CX LogD: -3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 69 | QED Weighted: 0.05 | Np Likeness Score: 0.00 |
| 1. Doytchinova IA, Flower DR.. (2001) Toward the quantitative prediction of T-cell epitopes: coMFA and coMSIA studies of peptides with affinity for the class I MHC molecule HLA-A*0201., 44 (22): [PMID:11606121] [10.1021/jm010021j] |
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