ID: ALA5286911
Max Phase: Preclinical
Molecular Formula: C32H29N5O2
Molecular Weight: 515.62
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2cc(C(C)C)c3c(c2)C(c2c(C)[nH]c4ccccc24)C(C#N)=C(N)O3)nc2ccccc2c1=O
Standard InChI: InChI=1S/C32H29N5O2/c1-5-37-31(36-26-13-9-7-11-21(26)32(37)38)19-14-22(17(2)3)29-23(15-19)28(24(16-33)30(34)39-29)27-18(4)35-25-12-8-6-10-20(25)27/h6-15,17,28,35H,5,34H2,1-4H3
Standard InChI Key: UYWSZURUIRIAKF-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: 515.62 | Molecular Weight (Monoisotopic): 515.2321 | AlogP: 6.21 | #Rotatable Bonds: 4 |
| 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: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -0.78 |
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):