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ID: ALA1977553
Max Phase: Preclinical
Molecular Formula: C17H11Br2NO2
Molecular Weight: 421.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(Br)cc(Br)c(O)c2nc1C(=O)c1ccccc1
Standard InChI: InChI=1S/C17H11Br2NO2/c1-9-7-11-12(18)8-13(19)17(22)15(11)20-14(9)16(21)10-5-3-2-4-6-10/h2-8,22H,1H3
Standard InChI Key: NGWZHHIVXCJLBA-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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DU-145 51482 Activities
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Malme-3M 44254 Activities
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NCI/ADR-RES 33767 Activities
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DMS-273 14108 Activities
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MDA-MB-231 73002 Activities
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KM12 47707 Activities
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BT-549 31254 Activities
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LXFL 529 14112 Activities
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HOP-18 11577 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: 421.09 | Molecular Weight (Monoisotopic): 418.9157 | AlogP: 5.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.68 | CX Basic pKa: 1.16 | CX LogP: 5.72 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):