ID: ALA5191072
Chembl Id: CHEMBL5191072
PubChem CID: 168287336
Max Phase: Preclinical
Molecular Formula: C49H57FN10O7S
Molecular Weight: 949.12
Associated Items:
Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CC2c4c(F)cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4O[C@@H](c4cnc(C5CC5)s4)N32)[nH]1)C(C)C
Standard InChI: InChI=1S/C49H57FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-18,20-26,34-36,40-41,47H,7-12,15-16,19H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/t34-,35-,36?,40-,41-,47-/m0/s1
Standard InChI Key: QGSNLZFUTQTTNA-XKMOZVKWSA-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: | 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: 949.12 | Molecular Weight (Monoisotopic): 948.4116 | AlogP: 8.22 | #Rotatable Bonds: 12 |
| Polar Surface Area: 200.00 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 6.09 | CX LogP: 6.02 | CX LogD: 6.00 |
| Aromatic Rings: 5 | Heavy Atoms: 68 | QED Weighted: 0.09 | Np Likeness Score: -0.45 |
| 1. Łowicki D, Przybylski P.. (2022) Tandem construction of biological relevant aliphatic 5-membered N-heterocycles., 235 [PMID:35344904] [10.1016/j.ejmech.2022.114303] |
Source(1):
