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ID: ALA1235645
Max Phase: Preclinical
Molecular Formula: C18H17N7
Molecular Weight: 331.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
Standard InChI: InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
Standard InChI Key: YRRRHSNOXWKVDL-UHFFFAOYSA-N
Associated Targets(Human)
TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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BMPR2 Tchem Bone morphogenetic protein receptor type-2 (640 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 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
| 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: 331.38 | Molecular Weight (Monoisotopic): 331.1545 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 4.29 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.40 |
References
| 1. Amrhein JA, Wang G, Berger BT, Berger LM, Kalampaliki AD, Krämer A, Knapp S, Hanke T.. (2023) Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2., 14 (6): [PMID:37312836] [10.1021/acsmedchemlett.3c00127] |
Source
Source(1):