ID: ALA437069
Chembl Id: CHEMBL437069
PubChem CID: 44345724
Max Phase: Preclinical
Molecular Formula: C42H67N9O14
Molecular Weight: 922.05
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
Standard InChI: InChI=1S/C42H67N9O14/c1-20(2)15-26(44-31(56)17-43)35(57)45-27(16-24-10-12-25(55)13-11-24)36(58)46-28(18-52)37(59)47-29(19-53)38(60)50-34(23(7)54)40(62)48-32(21(3)4)41(63)51-14-8-9-30(51)39(61)49-33(22(5)6)42(64)65/h10-13,20-23,26-30,32-34,52-55H,8-9,14-19,43H2,1-7H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,48,62)(H,49,61)(H,50,60)(H,64,65)/t23-,26+,27+,28+,29+,30+,32+,33+,34+/m1/s1
Standard InChI Key: KHEAOXMYFAQTDU-JTZFLWRISA-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: 922.05 | Molecular Weight (Monoisotopic): 921.4807 | AlogP: -3.91 | #Rotatable Bonds: 25 |
| Polar Surface Area: 368.25 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 19.45 | CX LogP: -5.78 | CX LogD: -5.90 |
| Aromatic Rings: 1 | Heavy Atoms: 65 | QED Weighted: 0.04 | Np Likeness Score: 0.10 |
| 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] |
| 2. 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] |
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