| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580178
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cccc2cc[nH]c12
Standard InChI: InChI=1S/C22H21N3O3/c1-15-14-24(21(27)17-6-3-2-4-7-17)12-13-25(15)22(28)20(26)18-9-5-8-16-10-11-23-19(16)18/h2-11,15,23H,12-14H2,1H3
Standard InChI Key: KMAONNMKJNVIOD-UHFFFAOYSA-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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.05 |
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):