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ID: ALA4549036
Max Phase: Preclinical
Molecular Formula: C11H11BrN4NaO6P
Molecular Weight: 407.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1cc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
Standard InChI: InChI=1S/C11H12BrN4O6P.Na/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-7(17)8-5(21-11)2-20-23(18,19)22-8;/h1,3,5,7-8,11,17H,2H2,(H,18,19)(H2,13,14,15);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
Standard InChI Key: VQQUWDVOCJKUMP-YCSZXMBFSA-M
Associated Targets(Human)
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
PRKAR2A Tchem cAMP-dependent protein kinase type II-alpha regulatory subunit (246 Activities)
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PRKAR1A Tbio cAMP-dependent protein kinase type I-alpha regulatory subunit (18 Activities)
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Associated Targets(non-human)
Cnga2 Cyclic nucleotide-gated olfactory channel (5 Activities)
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Cnga2 CNGA2/CNGA4/CNGB1 (5 Activities)
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Rapgef4 Rap guanine nucleotide exchange factor 4 (114 Activities)
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Hcn2 Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (15 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 407.12 | Molecular Weight (Monoisotopic): 405.9678 | AlogP: 0.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 141.95 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.83 | CX Basic pKa: 6.43 | CX LogP: -3.16 | CX LogD: -2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: 0.86 |
References
| 1. Lelle M, Otte M, Thon S, Bertinetti D, Herberg FW, Benndorf K.. (2019) Chemical synthesis and biological activity of novel brominated 7-deazaadenosine-3',5'-cyclic monophosphate derivatives., 27 (8): [PMID:30879860] [10.1016/j.bmc.2019.03.024] |
Source
Source(1):