ID: ALA373216
Chembl Id: CHEMBL373216
PubChem CID: 44405129
Max Phase: Preclinical
Molecular Formula: C39H47N3O12
Molecular Weight: 749.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CO[C@@H]1C[C@@H]2[C@@H]([C@@H](COC(=O)COc3ccc4ccccc4c3)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/C39H47N3O12/c1-23(2)20-53-36-16-28-31(43)18-42(37(28)32(54-36)21-52-35(47)22-51-27-13-12-25-10-6-7-11-26(25)15-27)19-33(44)40-29(17-34(45)46)38(48)41-30(39(49)50)14-24-8-4-3-5-9-24/h3-13,15,23,28-32,36-37,43H,14,16-22H2,1-2H3,(H,40,44)(H,41,48)(H,45,46)(H,49,50)/t28-,29-,30-,31+,32+,36-,37-/m0/s1
Standard InChI Key: JVIWECJHSWUPTK-VYBYFOJVSA-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: 749.81 | Molecular Weight (Monoisotopic): 749.3160 | AlogP: 1.98 | #Rotatable Bonds: 18 |
| Polar Surface Area: 210.26 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 6.64 | CX LogP: -0.48 | CX LogD: -4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.12 | Np Likeness Score: 0.26 |
| 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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