ID: ALA5279507
Max Phase: Preclinical
Molecular Formula: C10H8N2O
Molecular Weight: 172.19
Associated Items:
Representations
Canonical SMILES: N#CC1=Cc2ccccc2OC1N
Standard InChI: InChI=1S/C10H8N2O/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5,10H,12H2
Standard InChI Key: PWEBELMPFUFHBO-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: 172.19 | Molecular Weight (Monoisotopic): 172.0637 | AlogP: 1.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 59.04 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.39 | CX LogP: 1.37 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.64 | Np Likeness Score: 0.12 |
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):