ID: ALA215223
Chembl Id: CHEMBL215223
PubChem CID: 657089
Max Phase: Preclinical
Molecular Formula: C46H72N10O15
Molecular Weight: 1005.14
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)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)[C@@H](C)O
Standard InChI: InChI=1S/C46H72N10O15/c1-8-24(6)34(48)43(67)55-37(25(7)58)44(68)51-29(20-33(60)61)40(64)49-27(16-17-32(47)59)38(62)53-35(22(2)3)45(69)56-18-12-15-31(56)42(66)50-28(19-26-13-10-9-11-14-26)39(63)52-30(21-57)41(65)54-36(23(4)5)46(70)71/h9-11,13-14,22-25,27-31,34-37,57-58H,8,12,15-21,48H2,1-7H3,(H2,47,59)(H,49,64)(H,50,66)(H,51,68)(H,52,63)(H,53,62)(H,54,65)(H,55,67)(H,60,61)(H,70,71)/t24-,25+,27-,28-,29-,30-,31-,34-,35-,36-,37-/m0/s1
Standard InChI Key: BLFPLYPKXZMBKM-QYGXBZFQSA-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: 1005.14 | Molecular Weight (Monoisotopic): 1004.5179 | 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):
