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ID: ALA4060400
Max Phase: Preclinical
Molecular Formula: C26H25FN4O3
Molecular Weight: 460.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(F)cc1
Standard InChI: InChI=1S/C26H25FN4O3/c1-17-24(20-7-9-21(27)10-8-20)25-28-22(15-23(32)31(25)29-17)19-11-13-30(14-12-19)26(33)34-16-18-5-3-2-4-6-18/h2-10,15,19,32H,11-14,16H2,1H3
Standard InChI Key: DQKIDQKOAUUVAT-UHFFFAOYSA-N
Associated Targets(Human)
TRPC3 Tchem Short transient receptor potential channel 3 (70 Activities)
TRPC7 Tchem Short transient receptor potential channel 7 (12 Activities)
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TRPC5 Tchem Short transient receptor potential channel 5 (300 Activities)
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TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1847 Activities)
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TRPV1 Tclin Vanilloid receptor (8273 Activities)
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TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (774 Activities)
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TRPM5 Tchem Transient receptor potential cation channel subfamily M member 5 (264 Activities)
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Associated Targets(non-human)
Trpc6 Short transient receptor potential channel 6 (57 Activities)
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Trpc4 Short transient receptor potential channel 4 (1615 Activities)
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Trpm8 Transient receptor potential cation channel subfamily M member 8 (202 Activities)
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Trpc3 Short transient receptor potential channel 3 (2 Activities)
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Trpv3 Transient receptor potential cation channel subfamily V member 3 (8 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: 460.51 | Molecular Weight (Monoisotopic): 460.1911 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 1.62 | CX LogP: 4.55 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.45 |
References
| 1. Qu C, Ding M, Zhu Y, Lu Y, Du J, Miller M, Tian J, Zhu J, Xu J, Wen M, Er-Bu A, Wang J, Xiao Y, Wu M, McManus OB, Li M, Wu J, Luo HR, Cao Z, Shen B, Wang H, Zhu MX, Hong X.. (2017) Pyrazolopyrimidines as Potent Stimulators for Transient Receptor Potential Canonical 3/6/7 Channels., 60 (11): [PMID:28395140] [10.1021/acs.jmedchem.7b00304] |
Source
Source(1):