ID: ALA333289
Chembl Id: CHEMBL333289
PubChem CID: 44345422
Max Phase: Preclinical
Molecular Formula: C42H65N9O13
Molecular Weight: 904.03
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
Standard InChI: InChI=1S/C42H65N9O13/c1-21(2)17-28(46-35(56)27(43)18-25-11-13-26(54)14-12-25)36(57)47-29(20-52)41(62)51-16-8-9-30(51)37(58)44-19-32(55)50-15-7-10-31(50)38(59)48-33(22(3)4)39(60)49-34(24(6)53)40(61)45-23(5)42(63)64/h11-14,21-24,27-31,33-34,52-54H,7-10,15-20,43H2,1-6H3,(H,44,58)(H,45,61)(H,46,56)(H,47,57)(H,48,59)(H,49,60)(H,63,64)/t23-,24+,27-,28-,29-,30-,31-,33-,34-/m0/s1
Standard InChI Key: PHIJNHJWHVRVMB-PZCPGQOQSA-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: 904.03 | Molecular Weight (Monoisotopic): 903.4702 | AlogP: -3.04 | #Rotatable Bonds: 22 |
| Polar Surface Area: 339.23 | Molecular Species: ACID | HBA: 13 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 7.73 | CX LogP: -5.35 | CX LogD: -5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: -0.01 |
| 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] |
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