| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585295
Max Phase: Preclinical
Molecular Formula: C30H21N3O5S
Molecular Weight: 535.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(-n2c(-c3cc4ccccc4oc3=O)cs/c2=N/NC(=O)c2cc3ccccc3oc2=O)c1
Standard InChI: InChI=1S/C30H21N3O5S/c1-17-11-18(2)13-21(12-17)33-24(22-14-19-7-3-5-9-25(19)37-28(22)35)16-39-30(33)32-31-27(34)23-15-20-8-4-6-10-26(20)38-29(23)36/h3-16H,1-2H3,(H,31,34)/b32-30+
Standard InChI Key: CTOSQYHIDSPPJO-NHQGMKOOSA-N
Associated Targets(non-human)
BHK-21 725 Activities
Molecule Features
| 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 |
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: 535.58 | Molecular Weight (Monoisotopic): 535.1202 | AlogP: 5.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.97 |
References
| 1. Singh H, Singh JV, Bhagat K, Gulati HK, Sanduja M, Kumar N, Kinarivala N, Sharma S.. (2019) Rational approaches, design strategies, structure activity relationship and mechanistic insights for therapeutic coumarin hybrids., 27 (16): [PMID:31255497] [10.1016/j.bmc.2019.06.033] |
Source
Source(1):