ID: ALA426344
Chembl Id: CHEMBL426344
PubChem CID: 24853157
Max Phase: Preclinical
Molecular Formula: C48H76N10O14
Molecular Weight: 1017.19
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](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
Standard InChI: InChI=1S/C48H76N10O14/c1-9-27(8)37(50)46(69)54-30(20-24(2)3)41(64)52-32(22-36(61)62)43(66)51-29(17-18-35(49)60)40(63)56-38(25(4)5)47(70)58-19-13-16-34(58)45(68)53-31(21-28-14-11-10-12-15-28)42(65)55-33(23-59)44(67)57-39(26(6)7)48(71)72/h10-12,14-15,24-27,29-34,37-39,59H,9,13,16-23,50H2,1-8H3,(H2,49,60)(H,51,66)(H,52,64)(H,53,68)(H,54,69)(H,55,65)(H,56,63)(H,57,67)(H,61,62)(H,71,72)/t27-,29-,30-,31-,32-,33-,34-,37-,38-,39-/m0/s1
Standard InChI Key: OQHOTDQQFPUCMD-GOANTBCRSA-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: 1017.19 | Molecular Weight (Monoisotopic): 1016.5542 | 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):
