ID: ALA5278352
Max Phase: Preclinical
Molecular Formula: C32H29N5O3
Molecular Weight: 531.62
Associated Items:
Representations
Canonical SMILES: CCCc1cc(-c2nc3ccccc3c(=O)n2C)cc2c1OC(N)=C(C#N)C2c1c(C)[nH]c2ccc(OC)cc12
Standard InChI: InChI=1S/C32H29N5O3/c1-5-8-18-13-19(31-36-25-10-7-6-9-21(25)32(38)37(31)3)14-23-28(24(16-33)30(34)40-29(18)23)27-17(2)35-26-12-11-20(39-4)15-22(26)27/h6-7,9-15,28,35H,5,8,34H2,1-4H3
Standard InChI Key: GDJUYELHRZHAKE-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: 531.62 | Molecular Weight (Monoisotopic): 531.2270 | AlogP: 5.57 | #Rotatable Bonds: 5 |
| 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: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: -0.64 |
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):