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ID: ALA2442761
Max Phase: Preclinical
Molecular Formula: C21H17N5O
Molecular Weight: 355.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(Cn3cncn3)c3ccc4[nH]ccc4c3n2)cc1
Standard InChI: InChI=1S/C21H17N5O/c1-27-16-4-2-14(3-5-16)20-10-15(11-26-13-22-12-24-26)17-6-7-19-18(8-9-23-19)21(17)25-20/h2-10,12-13,23H,11H2,1H3
Standard InChI Key: ZOVMLGBTXVPKFU-UHFFFAOYSA-N
Associated Targets(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: 355.40 | Molecular Weight (Monoisotopic): 355.1433 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.19 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.18 |
References
| 1. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G.. (2013) Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors., 56 (19): [PMID:24025069] [10.1021/jm400377z] |
