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ID: ALA3617983
Max Phase: Preclinical
Molecular Formula: C18H18ClN5O3
Molecular Weight: 387.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
Standard InChI: InChI=1S/C18H18ClN5O3/c1-12-15(16(19)24(22-12)13-6-4-3-5-7-13)17(25)21-14(18(26)27-2)10-23-9-8-20-11-23/h3-9,11,14H,10H2,1-2H3,(H,21,25)
Standard InChI Key: PYZSBQQHZCMXFK-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 26A1 308 Activities
HL-60 67320 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 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: 387.83 | Molecular Weight (Monoisotopic): 387.1098 | AlogP: 2.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 6.77 | CX LogP: 1.33 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.66 |
References
| 1. Sun B, Liu K, Han J, Zhao LY, Su X, Lin B, Zhao DM, Cheng MS.. (2015) Design, synthesis, and biological evaluation of amide imidazole derivatives as novel metabolic enzyme CYP26A1 inhibitors., 23 (20): [PMID:26365710] [10.1016/j.bmc.2015.08.019] |
Source
Source(1):