ID: ALA3736069
Chembl Id: CHEMBL3736069
PubChem CID: 127035374
Max Phase: Preclinical
Molecular Formula: C19H21N3O
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(C)c1cccc(OCc2ccc3ccc(N)nc3c2)c1
Standard InChI: InChI=1S/C19H21N3O/c1-13(21-2)16-4-3-5-17(11-16)23-12-14-6-7-15-8-9-19(20)22-18(15)10-14/h3-11,13,21H,12H2,1-2H3,(H2,20,22)
Standard InChI Key: MPMUOUASVMFOCO-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: 307.40 | Molecular Weight (Monoisotopic): 307.1685 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.31 | CX LogP: 3.44 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.65 |
| 1. Cinelli MA, Li H, Pensa AV, Kang S, Roman LJ, Martásek P, Poulos TL, Silverman RB.. (2015) Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase., 58 (21): [PMID:26469213] [10.1021/acs.jmedchem.5b01330] |
Source(1):
