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ID: ALA5267404
Max Phase: Preclinical
Molecular Formula: C19H19FN6
Molecular Weight: 350.40
Associated Items:
Representations
Canonical SMILES: CNCc1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
Standard InChI: InChI=1S/C19H19FN6/c1-11-4-12(7-21-2)5-15(20)18(11)16-6-14-17(9-22-16)24-25-19(14)13-8-23-26(3)10-13/h4-6,8-10,21H,7H2,1-3H3,(H,24,25)
Standard InChI Key: YZXSIGGVKBZQGJ-UHFFFAOYSA-N
Associated Targets(Human)
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
KIT Tclin Stem cell growth factor receptor (10667 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 350.40 | Molecular Weight (Monoisotopic): 350.1655 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.42 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: 9.21 | CX LogP: 1.98 | CX LogD: 1.12 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.43 |
References
| 1. Ye Q, Liu K, Ye HF, Pan J, Sokolsky A, Wang A, Zhang K, Hummel JR, Kong L, Behshad E, He X, Conlen P, Stump K, Ye M, Diamond S, Covington M, Yeleswaram S, Atasoylu O, Vechorkin O, Yao W.. (2023) Discovery of Pyrazolopyridine Derivatives as HPK1 Inhibitors., 14 (1.0): [PMID:36655125] [10.1021/acsmedchemlett.2c00238] |
Source
Source(1):