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ID: ALA4853293
Max Phase: Preclinical
Molecular Formula: C14H8BrN2NaO2
Molecular Weight: 317.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
Standard InChI: InChI=1S/C14H9BrN2O2.Na/c15-11-6-8-5-7(14(18)19)1-2-9(8)12-10(11)3-4-17-13(12)16;/h1-6H,(H2,16,17)(H,18,19);/q;+1/p-1
Standard InChI Key: QHEXEOIKPFUFSE-UHFFFAOYSA-M
Associated Targets(Human)
MV4-11 (7307 Activities)
HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
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CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
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CDK8 Tchem CDK8/Cyclin C (1054 Activities)
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CDK19 Tchem Cell division cycle 2-like protein kinase 6 (553 Activities)
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MOLM-14 (399 Activities)
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RS4-11 (1012 Activities)
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SET-2 (50 Activities)
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HCT-116 (91556 Activities)
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COLO 205 (50209 Activities)
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SW-620 (52400 Activities)
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HeLa (62764 Activities)
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A549 (127892 Activities)
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OE33 (225 Activities)
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U-251 (51189 Activities)
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COLO357 (132 Activities)
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Huh-7 (12904 Activities)
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MSTO-211H (316 Activities)
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A204 (242 Activities)
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BT-474 (2113 Activities)
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MCF7 (126967 Activities)
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NCI-H2052 (108 Activities)
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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 |
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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: 317.14 | Molecular Weight (Monoisotopic): 315.9847 | AlogP: 3.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.21 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.28 | CX Basic pKa: 6.54 | CX LogP: 1.24 | CX LogD: 0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.03 |
References
| 1. (2020) Anti-cancer/anti-fibrosis compounds, |
Source
Source(1):