| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2417889
Max Phase: Preclinical
Molecular Formula: C24H26N4O2
Molecular Weight: 402.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ccc(-c2c[nH]c(=O)c(Cc3c[nH]c4ccccc34)n2)cc1
Standard InChI: InChI=1S/C24H26N4O2/c1-28(2)12-5-13-30-19-10-8-17(9-11-19)23-16-26-24(29)22(27-23)14-18-15-25-21-7-4-3-6-20(18)21/h3-4,6-11,15-16,25H,5,12-14H2,1-2H3,(H,26,29)
Standard InChI Key: KBKZRLZUCVCMFR-UHFFFAOYSA-N
Associated Targets(Human)
CAMA-1 145 Activities
SK-BR-3 5175 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 402.50 | Molecular Weight (Monoisotopic): 402.2056 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.01 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.82 | CX Basic pKa: 9.24 | CX LogP: 2.70 | CX LogD: 0.97 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.70 |
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):