ID: ALA489311
Chembl Id: CHEMBL489311
PubChem CID: 23653977
Max Phase: Preclinical
Molecular Formula: C17H12N2O2S
Molecular Weight: 308.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc2ccccc2cc1CSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C17H12N2O2S/c20-16-12(9-11-5-1-4-8-15(11)21-16)10-22-17-18-13-6-2-3-7-14(13)19-17/h1-9H,10H2,(H,18,19)
Standard InChI Key: IXWDCVCRRBHAHI-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 |
|---|
| 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: 308.36 | Molecular Weight (Monoisotopic): 308.0619 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 4.22 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -1.17 |
| 1. Neyts J, De Clercq E, Singha R, Chang YH, Das AR, Chakraborty SK, Hong SC, Tsay SC, Hsu MH, Hwu JR.. (2009) Structure-activity relationship of new anti-hepatitis C virus agents: heterobicycle-coumarin conjugates., 52 (5): [PMID:19193060] [10.1021/jm801240d] |
| 2. G AC, Gondru R, Li Y, Banothu J.. (2022) Coumarin-benzimidazole hybrids: A review of developments in medicinal chemistry., 227 [PMID:34715585] [10.1016/j.ejmech.2021.113921] |
Source(1):
