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ID: ALA4095883
Max Phase: Preclinical
Molecular Formula: C12H9FN2O
Molecular Weight: 216.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C#N)ccc1-c1ccc(O)cc1F
Standard InChI: InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
Standard InChI Key: WVKAVGHFAICIIO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 216.21 | Molecular Weight (Monoisotopic): 216.0699 | AlogP: 2.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.58 |
References
| 1. Unwalla R, Mousseau JJ, Fadeyi OO, Choi C, Parris K, Hu B, Kenney T, Chippari S, McNally C, Vishwanathan K, Kilbourne E, Thompson C, Nagpal S, Wrobel J, Yudt M, Morris CA, Powell D, Gilbert AM, Chekler ELP.. (2017) Structure-Based Approach To Identify 5-[4-Hydroxyphenyl]pyrrole-2-carbonitrile Derivatives as Potent and Tissue Selective Androgen Receptor Modulators., 60 (14): [PMID:28696695] [10.1021/acs.jmedchem.7b00373] |
