ID: ALA5277123
Max Phase: Preclinical
Molecular Formula: C31H27N5O2
Molecular Weight: 501.59
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2cc(C)c3c(c2)C(c2c(C)n(C)c4ccccc24)C(C#N)=C(N)O3)nc2ccccc2c1=O
Standard InChI: InChI=1S/C31H27N5O2/c1-5-36-30(34-24-12-8-6-10-20(24)31(36)37)19-14-17(2)28-22(15-19)27(23(16-32)29(33)38-28)26-18(3)35(4)25-13-9-7-11-21(25)26/h6-15,27H,5,33H2,1-4H3
Standard InChI Key: QTNOTGCNCPQHEK-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: 501.59 | Molecular Weight (Monoisotopic): 501.2165 | AlogP: 5.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.36 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -0.94 |
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):