ID: ALA440266
Chembl Id: CHEMBL440266
PubChem CID: 44346031
Max Phase: Preclinical
Molecular Formula: C53H80N10O13
Molecular Weight: 1065.28
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](Cc1ccc(O)cc1)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/C53H80N10O13/c1-9-31(8)42(55)51(73)59-36(24-28(2)3)46(68)57-37(26-33-17-19-34(65)20-18-33)47(69)56-35(21-22-41(54)66)45(67)61-43(29(4)5)52(74)63-23-13-16-40(63)50(72)58-38(25-32-14-11-10-12-15-32)48(70)60-39(27-64)49(71)62-44(30(6)7)53(75)76/h10-12,14-15,17-20,28-31,35-40,42-44,64-65H,9,13,16,21-27,55H2,1-8H3,(H2,54,66)(H,56,69)(H,57,68)(H,58,72)(H,59,73)(H,60,70)(H,61,67)(H,62,71)(H,75,76)/t31-,35-,36-,37-,38-,39-,40-,42-,43-,44-/m0/s1
Standard InChI Key: FBCNJZWKVKBWHO-XLPSYNRASA-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: 1065.28 | Molecular Weight (Monoisotopic): 1064.5906 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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] |
Source(1):
