ID: ALA5270446
Max Phase: Preclinical
Molecular Formula: C32H29N5O2
Molecular Weight: 515.62
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1C1C(C#N)=C(N)Oc2c1cc(-c1nc3ccccc3c(=O)n1C)cc2C(C)(C)C
Standard InChI: InChI=1S/C32H29N5O2/c1-17-26(19-10-6-8-12-24(19)35-17)27-21-14-18(30-36-25-13-9-7-11-20(25)31(38)37(30)5)15-23(32(2,3)4)28(21)39-29(34)22(27)16-33/h6-15,27,35H,34H2,1-5H3
Standard InChI Key: LXGSZWLSRSBPNP-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: 5.91 | #Rotatable Bonds: 2 |
| 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: 4.33 | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -0.76 |
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):