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ID: ALA5284433
Max Phase: Preclinical
Molecular Formula: C29H26FN7O3
Molecular Weight: 539.57
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3ncccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
Standard InChI: InChI=1S/C29H26FN7O3/c1-40-25-6-2-5-21(30)26(25)28-34-11-9-23(35-28)29(39)36-22-8-7-17(27-18(14-31)4-3-10-33-27)12-24(22)37-15-19(32)13-20(37)16-38/h2-12,19-20,38H,13,15-16,32H2,1H3,(H,36,39)/t19-,20-/m0/s1
Standard InChI Key: HENRITOGWFFGGA-PMACEKPBSA-N
Associated Targets(Human)
MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)
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STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
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KCNH2 Tclin HERG (29587 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: 539.57 | Molecular Weight (Monoisotopic): 539.2081 | AlogP: 3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 150.28 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 9.52 | CX LogP: 3.19 | CX LogD: 1.10 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -1.16 |
References
| 1. Sokolsky A, Vechorkin O, Hummel JR, Styduhar ED, Wang A, Nguyen MH, Ye HF, Liu K, Zhang K, Pan J, Ye Q, Atasoylu O, Behshad E, He X, Conlen P, Stump K, Ye M, Diamond S, Covington M, Yeleswaram S, Yao W.. (2023) Potent and Selective Biaryl Amide Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1)., 14 (1.0): [PMID:36655134] [10.1021/acsmedchemlett.2c00241] |
Source
Source(1):