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ID: ALA4472296
Max Phase: Preclinical
Molecular Formula: C28H31Cl2N5O4
Molecular Weight: 572.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1
Standard InChI: InChI=1S/C28H31Cl2N5O4/c1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31/h2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36)/t24-,28+/m1/s1
Standard InChI Key: IOWOXOWWWSDVKI-YWEHKCAJSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
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: 572.49 | Molecular Weight (Monoisotopic): 571.1753 | AlogP: 4.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.80 |
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):