ID: ALA425572
Chembl Id: CHEMBL425572
PubChem CID: 11693485
Max Phase: Preclinical
Molecular Formula: C43H51N3O11
Molecular Weight: 785.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CO[C@@H]1C[C@@H]2[C@@H]([C@@H](COC(=O)CCC3c4ccccc4-c4ccccc43)O1)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C[C@H]2O
Standard InChI: InChI=1S/C43H51N3O11/c1-25(2)23-56-40-19-32-35(47)21-46(22-37(48)44-33(20-38(49)50)42(52)45-34(43(53)54)18-26-10-4-3-5-11-26)41(32)36(57-40)24-55-39(51)17-16-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h3-15,25,31-36,40-41,47H,16-24H2,1-2H3,(H,44,48)(H,45,52)(H,49,50)(H,53,54)/t32-,33-,34-,35+,36+,40-,41-/m0/s1
Standard InChI Key: JNVYJOYUMPEMEC-RRMCXSJRSA-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: 785.89 | Molecular Weight (Monoisotopic): 785.3524 | AlogP: 3.34 | #Rotatable Bonds: 18 |
| Polar Surface Area: 201.03 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 6.64 | CX LogP: 0.83 | CX LogD: -2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.12 | Np Likeness Score: 0.44 |
| 1. Fuertes MJ, Kaur J, Deb P, Cooperman BS, Smith AB.. (2005) Design, synthesis, and evaluation of octahydropyranopyrrole-based inhibitors of mammalian ribonucleotide reductase., 15 (23): [PMID:16176875] [10.1016/j.bmcl.2005.08.062] |
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