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ID: ALA4762103
Max Phase: Preclinical
Molecular Formula: C14H13ClF2N6O
Molecular Weight: 354.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
Standard InChI: InChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1
Standard InChI Key: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Associated Targets(Human)
Phosphodiesterase 8A 260 Activities
Phosphodiesterase 1B 178 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 354.75 | Molecular Weight (Monoisotopic): 354.0807 | AlogP: 2.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.06 | CX LogP: 2.07 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.05 |
References
| 1. Huang Y,Wu XN,Zhou Q,Wu Y,Zheng D,Li Z,Guo L,Luo HB. (2020) Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors., 63 (24): [PMID:33291877] [10.1021/acs.jmedchem.0c01573] |
Source
Source(1):