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ID: ALA4571341
Max Phase: Preclinical
Molecular Formula: C33H32Cl2N4O4
Molecular Weight: 619.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccnc5)cc4)CC3)cc2)O1
Standard InChI: InChI=1S/C33H32Cl2N4O4/c1-33(30-13-4-24(34)19-31(30)35)42-22-29(43-33)21-41-28-11-9-27(10-12-28)39-17-15-38(16-18-39)26-7-5-25(6-8-26)37-32(40)23-3-2-14-36-20-23/h2-14,19-20,29H,15-18,21-22H2,1H3,(H,37,40)/t29-,33-/m1/s1
Standard InChI Key: AOCSOWXEGDBAIH-CYTLCNBWSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
ATP-binding cassette sub-family G member 2 4927 Activities
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P-glycoprotein 1 14716 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Smoothened homolog 1243 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: 619.55 | Molecular Weight (Monoisotopic): 618.1801 | AlogP: 6.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.09 | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: -0.88 |
References
| 1. Pace JR, Teske KA, Chau LQ, Dash RC, Zaino AM, Wechsler-Reya RJ, Hadden MK.. (2019) Structure-Activity Relationships for Itraconazole-Based Triazolone Analogues as Hedgehog Pathway Inhibitors., 62 (8): [PMID:30896941] [10.1021/acs.jmedchem.8b01283] |
Source
Source(1):