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ID: ALA4764411
Max Phase: Preclinical
Molecular Formula: C22H23NO2
Molecular Weight: 333.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2c(c(C=O)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1
Standard InChI: InChI=1S/C22H23NO2/c1-21(2,3)14-6-7-18-16(11-14)17-10-13(12-24)20-15(19(17)23-18)8-9-22(4,5)25-20/h6-12,23H,1-5H3
Standard InChI Key: FCURPBCSDOKQGO-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 333.43 | Molecular Weight (Monoisotopic): 333.1729 | AlogP: 5.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 1.43 |
References
| 1. Liu K,Zang Y,Shen C,Li C,Ma J,Yang J,Sun X,Chen X,Wang N,Zhang D. (2021) Synthesis and biological evaluation of pyranocarbazole derivatives as Anti-tumor agents., 33 [PMID:33316408] [10.1016/j.bmcl.2020.127739] |
