ID: ALA5288900
Max Phase: Preclinical
Molecular Formula: C31H26ClN5O2
Molecular Weight: 536.04
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccc(Cl)cc2c1C1C(C#N)=C(N)Oc2c(C(C)C)cc(-c3nc4ccccc4c(=O)n3C)cc21
Standard InChI: InChI=1S/C31H26ClN5O2/c1-15(2)20-11-17(30-36-24-8-6-5-7-19(24)31(38)37(30)4)12-22-27(23(14-33)29(34)39-28(20)22)26-16(3)35-25-10-9-18(32)13-21(25)26/h5-13,15,27,35H,34H2,1-4H3
Standard InChI Key: YQXKTXGFDJKFMP-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: 536.04 | Molecular Weight (Monoisotopic): 535.1775 | AlogP: 6.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.34 | CX LogP: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.81 |
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):