| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4564091
Max Phase: Preclinical
Molecular Formula: C21H19N3O3S
Molecular Weight: 393.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C21H19N3O3S/c1-14-13-23(20(26)15-7-3-2-4-8-15)11-12-24(14)21(27)18(25)19-22-16-9-5-6-10-17(16)28-19/h2-10,14H,11-13H2,1H3/t14-/m1/s1
Standard InChI Key: DVKKXASLCFLQLQ-CQSZACIVSA-N
Associated Targets(Human)
MT2 2907 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 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: 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: 393.47 | Molecular Weight (Monoisotopic): 393.1147 | AlogP: 2.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.69 |
References
| 1. Wang T, Wallace OB, Zhang Z, Fang H, Yang Z, Robinson BA, Spicer TP, Gong YF, Blair WS, Shi PY, Lin PF, Deshpande M, Meanwell NA, Kadow JF.. (2019) A survey of core replacements in indole-based HIV-1 attachment inhibitors., 29 (11): [PMID:30940396] [10.1016/j.bmcl.2019.03.018] |
Source
Source(1):