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ID: ALA1086173
Max Phase: Preclinical
Molecular Formula: C11H10ClNO3
Molecular Weight: 239.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C11H10ClNO3/c1-16-11(15)7-6-10(14)13-9-4-2-8(12)3-5-9/h2-7H,1H3,(H,13,14)/b7-6+
Standard InChI Key: FITKKIPJKCHMGM-VOTSOKGWSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
CCRF-CEM 65223 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Mus musculus 284745 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: 239.66 | Molecular Weight (Monoisotopic): 239.0349 | AlogP: 2.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.87 |
References
| 1. Jha A, Mukherjee C, Prasad AK, Parmar VS, Vadaparti M, Das U, De Clercq E, Balzarini J, Stables JP, Shrivastav A, Sharma RK, Dimmock JR.. (2010) Derivatives of aryl amines containing the cytotoxic 1,4-dioxo-2-butenyl pharmacophore., 20 (5): [PMID:20149656] [10.1016/j.bmcl.2010.01.098] |
Source
Source(1):