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ID: ALA4455629
Max Phase: Preclinical
Molecular Formula: C21H14BrN3O5
Molecular Weight: 468.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)/C(C#N)=C/c1ccc(Br)cc1)c1c(O)c2ccc(O)cc2oc1=O
Standard InChI: InChI=1S/C21H14BrN3O5/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)24-25-20(28)13(10-23)8-12-2-4-14(22)5-3-12/h2-9,26-27H,1H3,(H,25,28)/b13-8+,24-11+
Standard InChI Key: BDJPIHRGILSXJU-PQNKEMATSA-N
Associated Targets(Human)
A549 (127892 Activities)
HeLa (62764 Activities)
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SK-N-SH (1499 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
NRK-49F (283 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: 468.26 | Molecular Weight (Monoisotopic): 467.0117 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.92 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.02 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: -0.36 |
References
| 1. Govindaiah P, Dumala N, Grover P, Jaya Prakash M.. (2019) Synthesis and biological evaluation of novel 4,7-dihydroxycoumarin derivatives as anticancer agents., 29 (14): [PMID:31104996] [10.1016/j.bmcl.2019.05.008] |
Source
Source(1):