| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1161866
Max Phase: Preclinical
Molecular Formula: C21H29N7O14P2
Molecular Weight: 665.45
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NADH
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1
Standard InChI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
Standard InChI Key: BOPGDPNILDQYTO-CGXMUHRRSA-N
Associated Targets(Human)
Alcohol dehydrogenase alpha chain 33 Activities
Choline acetylase 63 Activities
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Estradiol 17-beta-dehydrogenase 1 2224 Activities
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Inosine-5'-monophosphate dehydrogenase 2 1326 Activities
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Associated Targets(non-human)
Glutamate dehydrogenase 27 Activities
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Ketopantoate reductase 28 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 665.45 | Molecular Weight (Monoisotopic): 665.1248 | AlogP: -2.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 317.62 | Molecular Species: ACID | HBA: 18 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: 4.92 | CX LogP: -5.95 | CX LogD: -8.58 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: 0.86 |
References
| 1. Zatorski A, Goldstein BM, Colby TD, Jones JP, Pankiewicz KW.. (1995) Potent inhibitors of human inosine monophosphate dehydrogenase type II. Fluorine-substituted analogues of thiazole-4-carboxamide adenine dinucleotide., 38 (7): [PMID:7707313] [10.1021/jm00007a007] |
| 2. Mautner HG, Merrill RE, Currier SF, Harvey G.. (1981) Interaction of aromatic dyes with the coenzyme A binding site of choline acetyltransferase., 24 (12): [PMID:7310833] [10.1021/jm00144a035] |
| 3. Lawate SS, Covey DF.. (1990) Trifluoromethylacetylenic alcohols as affinity labels: inactivation of estradiol dehydrogenase by a trifluoromethylacetylenic secostradiol., 33 (9): [PMID:2391679] [10.1021/jm00171a002] |
| 4. Goldstein BM, Li H, Jones JP, Bell JE, Zeidler J, Pankiewicz KW, Watanabe KA.. (1994) CNAD: a potent and specific inhibitor of alcohol dehydrogenase., 37 (3): [PMID:8308865] [10.1021/jm00029a011] |
| 5. Ciulli A, Williams G, Smith AG, Blundell TL, Abell C.. (2006) Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods., 49 (16): [PMID:16884311] [10.1021/jm060490r] |
Source
Source(1):