ID: ALA5287420
Max Phase: Preclinical
Molecular Formula: C31H27N5O3
Molecular Weight: 517.59
Associated Items:
Representations
Canonical SMILES: CCc1cc(-c2nc3ccccc3c(=O)n2C)cc2c1OC(N)=C(C#N)C2c1c(C)[nH]c2ccc(OC)cc12
Standard InChI: InChI=1S/C31H27N5O3/c1-5-17-12-18(30-35-24-9-7-6-8-20(24)31(37)36(30)3)13-22-27(23(15-32)29(33)39-28(17)22)26-16(2)34-25-11-10-19(38-4)14-21(25)26/h6-14,27,34H,5,33H2,1-4H3
Standard InChI Key: ABYYFVXNHLXFLB-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: 517.59 | Molecular Weight (Monoisotopic): 517.2114 | AlogP: 5.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.35 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -0.72 |
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):