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ID: ALA5283822
Max Phase: Preclinical
Molecular Formula: C24H18BrNO3
Molecular Weight: 448.32
Associated Items:
Representations
Canonical SMILES: CC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
Standard InChI: InChI=1S/C24H18BrNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3
Standard InChI Key: GZWXDDIEDPOAKI-UHFFFAOYSA-N
Associated Targets(Human)
CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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MCF-10A (2462 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 448.32 | Molecular Weight (Monoisotopic): 447.0470 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 4.60 | CX LogP: 5.18 | CX LogD: 5.17 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.26 |
References
| 1. Eissa AG, Powell LE, Gee J, Foster PA, Simons C.. (2023) Pyridine based dual binding site aromatase (CYP19A1) inhibitors., 14 (2.0): [PMID:36846364] [10.1039/d2md00352j] |
Source
Source(1):