ID: ALA5280166
Max Phase: Preclinical
Molecular Formula: C30H25N5O3
Molecular Weight: 503.56
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C)c(C3C(C#N)=C(N)Oc4c(C)cc(-c5nc6ccccc6c(=O)n5C)cc43)c2c1
Standard InChI: InChI=1S/C30H25N5O3/c1-15-11-17(29-34-23-8-6-5-7-19(23)30(36)35(29)3)12-21-26(22(14-31)28(32)38-27(15)21)25-16(2)33-24-10-9-18(37-4)13-20(24)25/h5-13,26,33H,32H2,1-4H3
Standard InChI Key: GEYNMDFCJDABPA-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: 503.56 | Molecular Weight (Monoisotopic): 503.1957 | AlogP: 4.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.36 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -0.75 |
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):