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ID: ALA7763
Max Phase: Preclinical
Molecular Formula: C21H39N7O12
Molecular Weight: 581.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
Standard InChI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)
Standard InChI Key: UCSJYZPVAKXKNQ-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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FECH Tchem Ferrochelatase, mitochondrial (678 Activities)
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HMBS Tbio Porphobilinogen deaminase (404 Activities)
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Associated Targets(non-human)
Naegleria gruberi (399 Activities)
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Molecule Features
| Natural Product: Yes | 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: 581.58 | Molecular Weight (Monoisotopic): 581.2657 | AlogP: -8.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 336.43 | Molecular Species: BASE | HBA: 15 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 10.07 | CX LogP: -7.06 | CX LogD: -11.79 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.07 | Np Likeness Score: 1.77 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. MMV Pathogen Box, [10.6019/CHEMBL3637841] |
| 4. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened, [10.6019/CHEMBL3987221] |
| 5. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening, [10.6019/CHEMBL4513101] |
Source
Source(2):