ID: ALA269268
Chembl Id: CHEMBL269268
PubChem CID: 44345916
Max Phase: Preclinical
Molecular Formula: C46H73N9O15S
Molecular Weight: 1024.20
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(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O)C(C)C
Standard InChI: InChI=1S/C46H73N9O15S/c1-10-24(6)36(47)44(67)54-31(19-22(2)3)41(64)53-33(21-35(59)60)42(65)50-29(15-16-34(57)58)39(62)48-25(7)38(61)52-32(20-27-11-13-28(56)14-12-27)43(66)55-37(23(4)5)45(68)51-30(17-18-71-9)40(63)49-26(8)46(69)70/h11-14,22-26,29-33,36-37,56H,10,15-21,47H2,1-9H3,(H,48,62)(H,49,63)(H,50,65)(H,51,68)(H,52,61)(H,53,64)(H,54,67)(H,55,66)(H,57,58)(H,59,60)(H,69,70)/t24-,25-,26-,29-,30-,31-,32-,33-,36-,37-/m0/s1
Standard InChI Key: LEBKRLJVYCPJFQ-IPTDOFSWSA-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: 1024.20 | Molecular Weight (Monoisotopic): 1023.4947 | 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):
