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ID: ALA4437930
Max Phase: Preclinical
Molecular Formula: C18H11ClF2N4
Molecular Weight: 356.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1cc(F)c(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1Cl
Standard InChI: InChI=1S/C18H11ClF2N4/c19-13-7-12(14(20)8-15(13)21)17-9-16(11-3-6-23-18(11)25-17)24-10-1-4-22-5-2-10/h1-9H,(H2,22,23,24,25)
Standard InChI Key: MOXKDKRBVAMLRS-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: 356.76 | Molecular Weight (Monoisotopic): 356.0640 | AlogP: 5.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 4.37 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.31 |
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):