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ID: ALA2417891
Max Phase: Preclinical
Molecular Formula: C17H14N2O
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cc(-c2ccccc2)nc1Cc1ccccc1
Standard InChI: InChI=1S/C17H14N2O/c20-17-15(11-13-7-3-1-4-8-13)19-16(12-18-17)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,20)
Standard InChI Key: DCMIEIHUZWOIGW-UHFFFAOYSA-N
Associated Targets(Human)
CAMA-1 145 Activities
T47D 39041 Activities
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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 |
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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: 262.31 | Molecular Weight (Monoisotopic): 262.1106 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.81 | CX Basic pKa: 0.16 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.55 |
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):