ID: ALA5279224
Max Phase: Preclinical
Molecular Formula: C30H25N5O2
Molecular Weight: 487.56
Associated Items:
Representations
Canonical SMILES: CCc1cc(-c2nc3ccccc3c(=O)n2C)cc2c1OC(N)=C(C#N)C2c1c(C)[nH]c2ccccc12
Standard InChI: InChI=1S/C30H25N5O2/c1-4-17-13-18(29-34-24-12-8-6-10-20(24)30(36)35(29)3)14-21-26(22(15-31)28(32)37-27(17)21)25-16(2)33-23-11-7-5-9-19(23)25/h5-14,26,33H,4,32H2,1-3H3
Standard InChI Key: VEZMCRNGDCURCY-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: 487.56 | Molecular Weight (Monoisotopic): 487.2008 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.35 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -0.76 |
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):