| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275142
Max Phase: Preclinical
Molecular Formula: C29H28FN7O5S
Molecular Weight: 605.65
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1nnc(CSc2nnc(-c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OC[C@@H]4C)o2)o1
Standard InChI: InChI=1S/C29H28FN7O5S/c1-16-14-40-26-23-18(12-20(30)24(26)36-10-8-35(2)9-11-36)25(38)19(13-37(16)23)28-33-34-29(42-28)43-15-22-31-32-27(41-22)17-6-4-5-7-21(17)39-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3/t16-/m0/s1
Standard InChI Key: NVDYJHFQMGQRMC-INIZCTEOSA-N
Associated Targets(Human)
HL-60 67320 Activities
SMMC-7721 5516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 605.65 | Molecular Weight (Monoisotopic): 605.1857 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.78 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.08 | CX LogP: 2.65 | CX LogD: 2.63 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: -1.08 |
References
| 1. Ahadi H, Emami S.. (2020) Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies., 187 [PMID:31881454] [10.1016/j.ejmech.2019.111970] |
Source
Source(1):