ID: ALA5279547
Max Phase: Preclinical
Molecular Formula: C21H18N4O2
Molecular Weight: 358.40
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2cc(C)c3c(c2)CC(C#N)=C(N)O3)nc2ccccc2c1=O
Standard InChI: InChI=1S/C21H18N4O2/c1-3-25-20(24-17-7-5-4-6-16(17)21(25)26)14-8-12(2)18-13(9-14)10-15(11-22)19(23)27-18/h4-9H,3,10,23H2,1-2H3
Standard InChI Key: ONVHWWJQXQAONE-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: 358.40 | Molecular Weight (Monoisotopic): 358.1430 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.37 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.85 |
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):