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ID: ALA63275
Max Phase: Preclinical
Molecular Formula: C17H12BrNO2
Molecular Weight: 342.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Br)cc1)c1cc2ccccc2cc1O
Standard InChI: InChI=1S/C17H12BrNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,20H,(H,19,21)
Standard InChI Key: HBCJKVALTGCACO-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MDA-MB-468 9477 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Human herpesvirus 6 DNA polymerase 36 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
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Properties
| Molecular Weight: 342.19 | Molecular Weight (Monoisotopic): 341.0051 | AlogP: 4.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.95 |
References
| 1. Vaillancourt VA, Cudahy MM, Staley SA, Brideau RJ, Conrad SJ, Knechtel ML, Oien NL, Wieber JL, Yagi Y, Wathen MW.. (2000) Naphthalene carboxamides as inhibitors of human cytomegalovirus DNA polymerase., 10 (18): [PMID:10999475] [10.1016/s0960-894x(00)00402-9] |
| 2. Li BX, Yamanaka K, Xiao X.. (2012) Structure-activity relationship studies of naphthol AS-E and its derivatives as anticancer agents by inhibiting CREB-mediated gene transcription., 20 (23): [PMID:23102993] [10.1016/j.bmc.2012.09.056] |
Source
Source(1):