| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4571746
Max Phase: Preclinical
Molecular Formula: C24H24N2O4
Molecular Weight: 404.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cn2c3ccc(C(C)=O)cc3c3ccnc(C)c32)cc(OC)c1OC
Standard InChI: InChI=1S/C24H24N2O4/c1-14-23-18(8-9-25-14)19-12-17(15(2)27)6-7-20(19)26(23)13-16-10-21(28-3)24(30-5)22(11-16)29-4/h6-12H,13H2,1-5H3
Standard InChI Key: RLCHXBNVDNOTRG-UHFFFAOYSA-N
Associated Targets(Human)
COLO 205 50209 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 404.47 | Molecular Weight (Monoisotopic): 404.1736 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.59 | CX LogP: 3.04 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.23 |
References
| 1. Du H, Tian S, Chen J, Gu H, Li N, Wang J.. (2016) Synthesis and biological evaluation of N(9)-substituted harmine derivatives as potential anticancer agents., 26 (16): [PMID:27397495] [10.1016/j.bmcl.2016.06.087] |
Source
Source(1):