ID: ALA4636437
Chembl Id: CHEMBL4636437
PubChem CID: 146403622
Max Phase: Preclinical
Molecular Formula: C19H20F3N3S
Molecular Weight: 379.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CCNc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
Standard InChI: InChI=1S/C19H20F3N3S/c1-18(2)9-10-23-16-8-7-14(11-15(16)18)25-17(26)24-13-5-3-12(4-6-13)19(20,21)22/h3-8,11,23H,9-10H2,1-2H3,(H2,24,25,26)
Standard InChI Key: OZJMZBSGQUTQDX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 379.45 | Molecular Weight (Monoisotopic): 379.1330 | AlogP: 5.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.72 | CX Basic pKa: 4.88 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.87 |
| 1. Gnanasekaran KK, Pouland T, Bunce RA, Darrell Berlin K, Abuskhuna S, Bhandari D, Mashayekhi M, Zhou DH, Benbrook DM.. (2020) Tetrahydroquinoline units in flexible heteroarotinoids (Flex-Hets) convey anti-cancer properties in A2780 ovarian cancer cells., 28 (1): [PMID:31831296] [10.1016/j.bmc.2019.115244] |
Source(1):
