ID: ALA5276451
Max Phase: Preclinical
Molecular Formula: C19H15N3O
Molecular Weight: 301.35
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1C1C(C#N)=C(N)Oc2ccccc21
Standard InChI: InChI=1S/C19H15N3O/c1-11-17(12-6-2-4-8-15(12)22-11)18-13-7-3-5-9-16(13)23-19(21)14(18)10-20/h2-9,18,22H,21H2,1H3
Standard InChI Key: SNJDSIAWPNXDER-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: 301.35 | Molecular Weight (Monoisotopic): 301.1215 | AlogP: 3.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.72 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.02 |
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):