ID: ALA2373027
Chembl Id: CHEMBL2373027
PubChem CID: 73347234
Max Phase: Preclinical
Molecular Formula: C34H56N6O9
Molecular Weight: 692.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C34H56N6O9/c1-19(2)28(37-26(42)17-20(3)22-11-6-5-7-12-22)34(49)40-15-9-8-13-24(40)31(46)36-23(18-27(43)44)33(48)39-16-10-14-25(39)32(47)38-29(21(4)41)30(35)45/h19-25,28-29,41H,5-18H2,1-4H3,(H2,35,45)(H,36,46)(H,37,42)(H,38,47)(H,43,44)/t20-,21+,23-,24-,25-,28-,29-/m0/s1
Standard InChI Key: ROUAKXRZOZSRIH-STBKEEHMSA-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: Small molecule | 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: 692.85 | Molecular Weight (Monoisotopic): 692.4109 | AlogP: 0.42 | #Rotatable Bonds: 15 |
| Polar Surface Area: 228.54 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.05 | CX Basic pKa: ┄ | CX LogP: -0.07 | CX LogD: -3.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 49 | QED Weighted: 0.14 | Np Likeness Score: -0.15 |
| 1. Hanson GJ, Vuletich JL, Bedell LJ, Bono CP, Howard SC, Welply JK, Woulfe SL, Zacheis ML. (1996) Design of MHC class II (DR4) ligands using conformationally restricted imino acids at p3 and p5, 6 (16): [10.1016/0960-894X(96)00348-4] |
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