ID: ALA5286541
Max Phase: Preclinical
Molecular Formula: C11H12N2O
Molecular Weight: 188.23
Associated Items:
Representations
Canonical SMILES: CCn1c(C)nc2ccccc2c1=O
Standard InChI: InChI=1S/C11H12N2O/c1-3-13-8(2)12-10-7-5-4-6-9(10)11(13)14/h4-7H,3H2,1-2H3
Standard InChI Key: UMQKDYHNDQNEBD-UHFFFAOYSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 188.23 | Molecular Weight (Monoisotopic): 188.0950 | AlogP: 1.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.33 | CX LogP: 1.35 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: -1.46 |
References
| 1. Sardar A, Ansari A, Gupta S, Sinha S, Pandey S, Rai D, Kumar M, Bhatta RS, Trivedi R, Sashidhara KV.. (2022) Design, synthesis and biological evaluation of new quinazolinone-benzopyran-indole hybrid compounds promoting osteogenesis through BMP2 upregulation., 244 [PMID:36219902] [10.1016/j.ejmech.2022.114813] |
Source
Source(1):