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ID: ALA4446613
Max Phase: Preclinical
Molecular Formula: C18H12F2N4
Molecular Weight: 322.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)c(F)c1
Standard InChI: InChI=1S/C18H12F2N4/c19-11-1-2-13(15(20)9-11)16-10-17(14-5-8-22-18(14)24-16)23-12-3-6-21-7-4-12/h1-10H,(H2,21,22,23,24)
Standard InChI Key: ILRGLUAABODDJU-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2C8 1492 Activities
Cytochrome P450 1A2 26471 Activities
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TGF-beta receptor type I 3786 Activities
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Cytochrome P450 3A4 53859 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 322.32 | Molecular Weight (Monoisotopic): 322.1030 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 3.76 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.27 |
References
| 1. Wang H, Lawson JD, Scorah N, Kamran R, Hixon MS, Atienza J, Dougan DR, Sabat M.. (2016) Design, synthesis and optimization of novel Alk5 (activin-like kinase 5) inhibitors., 26 (17): [PMID:27460209] [10.1016/j.bmcl.2016.07.030] |
Source
Source(1):