ID: ALA3715750
Chembl Id: CHEMBL3715750
PubChem CID: 90010773
Max Phase: Preclinical
Molecular Formula: C18H12F3N3O3
Molecular Weight: 375.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccno1
Standard InChI: InChI=1S/C18H12F3N3O3/c19-18(20,21)11-4-3-5-12(10-11)23-16(25)13-6-1-2-7-14(13)24-17(26)15-8-9-22-27-15/h1-10H,(H,23,25)(H,24,26)
Standard InChI Key: UAFOUFFGKXPUIQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 375.31 | Molecular Weight (Monoisotopic): 375.0831 | AlogP: 4.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.64 | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -2.09 |
| 1. (2015) Modulators of the relaxin receptor 1, |
Source(1):
