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ID: ALA3401745
Max Phase: Preclinical
Molecular Formula: C23H33N5O5S
Molecular Weight: 491.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
Standard InChI: InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
Standard InChI Key: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 4A 1943 Activities
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Phosphodiesterase 6C 123 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 8A 260 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 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
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Liver 8163 Activities
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Mus musculus 284745 Activities
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Plasma 6361 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
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Mechanisms of Action
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Properties
| Molecular Weight: 491.61 | Molecular Weight (Monoisotopic): 491.2202 | AlogP: 2.51 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.61 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.10 |
References
| 1. Sawant SD, Lakshma Reddy G, Dar MI, Srinivas M, Gupta G, Sahu PK, Mahajan P, Nargotra A, Singh S, Sharma SC, Tikoo M, Singh G, Vishwakarma RA, Syed SH.. (2015) Discovery of novel pyrazolopyrimidinone analogs as potent inhibitors of phosphodiesterase type-5., 23 (9): [PMID:25801159] [10.1016/j.bmc.2015.03.005] |
Source
Source(1):