| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285834
Max Phase: Preclinical
Molecular Formula: C27H28FN7O4S
Molecular Weight: 565.63
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/n2c(-c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OCC4C)n[nH]c2=S)cc1O
Standard InChI: InChI=1S/C27H28FN7O4S/c1-15-14-39-25-22-17(11-19(28)23(25)33-8-6-32(2)7-9-33)24(37)18(13-34(15)22)26-30-31-27(40)35(26)29-12-16-4-5-21(38-3)20(36)10-16/h4-5,10-13,15,36H,6-9,14H2,1-3H3,(H,31,40)/b29-12+
Standard InChI Key: BPPDDDAAXIVCMK-XKJRVUDJSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L1210 27553 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: 565.63 | Molecular Weight (Monoisotopic): 565.1908 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.14 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.30 | CX Basic pKa: 6.05 | CX LogP: 3.57 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -0.68 |
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):