| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179347
Max Phase: Preclinical
Molecular Formula: C27H28N2O4
Molecular Weight: 444.53
Associated Items:
Representations
Canonical SMILES: CCCCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
Standard InChI: InChI=1S/C27H28N2O4/c1-4-5-8-13-32-26-22(30-2)14-18(15-23(26)31-3)24-20-12-11-17-9-6-7-10-19(17)25(20)33-27(29)21(24)16-28/h6-7,9-12,14-15,24H,4-5,8,13,29H2,1-3H3
Standard InChI Key: RJKMVXBYJRMIEM-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional activator Myb 26 Activities
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: 444.53 | Molecular Weight (Monoisotopic): 444.2049 | AlogP: 5.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.68 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.52 |
References
| 1. Köhler LHF, Reich S, Yusenko M, Klempnauer KH, Shaikh AH, Ahmed K, Begemann G, Schobert R, Biersack B.. (2022) A New Naphthopyran Derivative Combines c-Myb Inhibition, Microtubule-Targeting Effects, and Antiangiogenic Properties., 13 (11.0): [PMID:36385941] [10.1021/acsmedchemlett.2c00403] |
Source
Source(1):