ID: ALA214423
Chembl Id: CHEMBL214423
PubChem CID: 16200121
Max Phase: Preclinical
Molecular Formula: C63H80N12O13
Molecular Weight: 1213.40
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C
Standard InChI: InChI=1S/C63H80N12O13/c1-34(2)24-47(68-59(83)50(28-40-30-66-46-15-11-10-14-44(40)46)72-62(86)53(35(3)4)74-55(79)45(64)25-37-12-8-7-9-13-37)56(80)71-51(29-41-31-65-33-67-41)60(84)70-48(26-38-16-20-42(77)21-17-38)57(81)69-49(27-39-18-22-43(78)23-19-39)58(82)73-52(32-76)61(85)75-54(36(5)6)63(87)88/h7-23,30-31,33-36,45,47-54,66,76-78H,24-29,32,64H2,1-6H3,(H,65,67)(H,68,83)(H,69,81)(H,70,84)(H,71,80)(H,72,86)(H,73,82)(H,74,79)(H,75,85)(H,87,88)/t45-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
Standard InChI Key: XVQUTJBVXXLMIB-XLKHTNDYSA-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: 1213.40 | Molecular Weight (Monoisotopic): 1212.5968 | 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):
