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ID: ALA4291439
Max Phase: Preclinical
Molecular Formula: C20H21N3O
Molecular Weight: 319.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CC(C)(C)C3)n1
Standard InChI: InChI=1S/C20H21N3O/c1-13-5-4-6-16(21-13)19-18(14-7-9-15(24)10-8-14)17-11-20(2,3)12-23(17)22-19/h4-10,24H,11-12H2,1-3H3
Standard InChI Key: KUZGRQRALYQLGV-UHFFFAOYSA-N
Associated Targets(Human)
TGF-beta receptor type I 3786 Activities
Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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K562 73714 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Tyrosine-protein kinase ABL 212 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: 319.41 | Molecular Weight (Monoisotopic): 319.1685 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 1.84 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.27 |
References
| 1. Řezníčková E, Tenora L, Pospíšilová P, Galeta J, Jorda R, Berka K, Majer P, Potáček M, Kryštof V.. (2017) ALK5 kinase inhibitory activity and synthesis of 2,3,4-substituted 5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazoles., 127 [PMID:28135685] [10.1016/j.ejmech.2017.01.018] |
Source
Source(1):