| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2417890
Max Phase: Preclinical
Molecular Formula: C23H24N4O2
Molecular Weight: 388.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCCOc1ccc(-c2c[nH]c(=O)c(Cc3c[nH]c4ccccc34)n2)cc1
Standard InChI: InChI=1S/C23H24N4O2/c1-24-11-4-12-29-18-9-7-16(8-10-18)22-15-26-23(28)21(27-22)13-17-14-25-20-6-3-2-5-19(17)20/h2-3,5-10,14-15,24-25H,4,11-13H2,1H3,(H,26,28)
Standard InChI Key: RKFILFQATOMBTM-UHFFFAOYSA-N
Associated Targets(Human)
CAMA-1 145 Activities
SK-BR-3 5175 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 388.47 | Molecular Weight (Monoisotopic): 388.1899 | AlogP: 3.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.80 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: 10.03 | CX LogP: 2.04 | CX LogD: -0.15 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.48 |
References
| 1. Saha S, Reddy ChV, Xu S, Sankar S, Neamati N, Patro B.. (2013) Synthesis and SAR studies of marine natural products ma'edamines A, B and their analogues., 23 (18): [PMID:23927972] [10.1016/j.bmcl.2013.07.017] |
Source
Source(1):