ID: ALA298301
Chembl Id: CHEMBL298301
PubChem CID: 44292607
Max Phase: Preclinical
Molecular Formula: C15H6Cl6N4O6
Molecular Weight: 550.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C2C(C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
Standard InChI: InChI=1S/C15H6Cl6N4O6/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(26)23(12(8)27)22-5-2-1-4(24(28)29)3-6(5)25(30)31/h1-3,7-8,22H/t7?,8?,13-,14+
Standard InChI Key: ALWRYSHRLGINAM-BNVVDKPPSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 550.95 | Molecular Weight (Monoisotopic): 547.8418 | AlogP: 4.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.65 | CX Basic pKa: ┄ | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.75 |
| 1. McGovern SL, Caselli E, Grigorieff N, Shoichet BK.. (2002) A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening., 45 (8): [PMID:11931626] [10.1021/jm010533y] |
| 2. Perola E, Xu K, Kollmeyer TM, Kaufmann SH, Prendergast FG, Pang YP.. (2000) Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads., 43 (3): [PMID:10669567] [10.1021/jm990408a] |
| 3. McGovern SL, Helfand BT, Feng B, Shoichet BK.. (2003) A specific mechanism of nonspecific inhibition., 46 (20): [PMID:13678405] [10.1021/jm030266r] |
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