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ID: ALA172929
Max Phase: Preclinical
Molecular Formula: C14H8BrNO2
Molecular Weight: 302.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2ncc(CBr)cc21
Standard InChI: InChI=1S/C14H8BrNO2/c15-6-8-5-11-12(16-7-8)14(18)10-4-2-1-3-9(10)13(11)17/h1-5,7H,6H2
Standard InChI Key: YHKOEEJDKXKGEI-UHFFFAOYSA-N
Associated Targets(Human)
SNU1 253 Activities
SNU-354 13 Activities
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MCF7 126967 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: 302.13 | Molecular Weight (Monoisotopic): 300.9738 | AlogP: 2.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.11 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: 0.23 |
References
| 1. Lee H, Hong S, Kim Y. (1996) Synthesis and in vitro evaluation of 3-substituted-1-azaanthraquinones, 6 (8): [10.1016/0960-894X(96)00156-4] |
Source
Source(1):