ID: ALA12917
Max Phase: Preclinical
Molecular Formula: C11H11Cl2NO
Molecular Weight: 244.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2cc(Cl)cc(Cl)c2C=[N+]1[O-]
Standard InChI: InChI=1S/C11H11Cl2NO/c1-11(2)5-7-3-8(12)4-10(13)9(7)6-14(11)15/h3-4,6H,5H2,1-2H3
Standard InChI Key: UCOILOQSCAMTST-UHFFFAOYSA-N
Molecule Features
| 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 |
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: 244.12 | Molecular Weight (Monoisotopic): 243.0218 | AlogP: 3.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.07 | Molecular Species: ACID | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.04 | CX Basic pKa: | CX LogP: 0.45 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.51 | Np Likeness Score: 0.27 |
References
| 1. Bernotas RC, Thomas CE, Carr AA, Nieduzak TR, Adams G, Ohlweiler DF, Hay DA. (1996) Synthesis and radical scavenging activity of 3,3-dialkyl-3,4-dihydro-isoquinoline 2-oxides, 6 (10): [10.1016/0960-894X(96)00181-3] |
Source
Source(1):