| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5186309
Max Phase: Preclinical
Molecular Formula: C17H13BrClNO
Molecular Weight: 362.65
Associated Items:
Representations
Canonical SMILES: O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
Standard InChI: InChI=1S/C17H13BrClNO/c18-14-9-13-11(7-15(14)19)8-16-12-4-2-1-3-10(12)5-6-20(16)17(13)21/h1-4,7,9,16H,5-6,8H2/t16-/m0/s1
Standard InChI Key: KMFMHNWLVDMGHT-INIZCTEOSA-N
Associated Targets(Human)
Aryl hydrocarbon receptor 1071 Activities
Aryl hydrocarbon receptor nuclear translocator 25 Activities
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Associated Targets(non-human)
C3H 10T1/2 488 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aryl hydrocarbon receptor 104 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 362.65 | Molecular Weight (Monoisotopic): 360.9869 | AlogP: 4.40 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.04 |
References
| 1. Flegel J, Shaaban S, Jia ZJ, Schulte B, Lian Y, Krzyzanowski A, Metz M, Schneidewind T, Wesseler F, Flegel A, Reich A, Brause A, Xue G, Zhang M, Dötsch L, Stender ID, Hoffmann JE, Scheel R, Janning P, Rastinejad F, Schade D, Strohmann C, Antonchick AP, Sievers S, Moura-Alves P, Ziegler S, Waldmann H.. (2022) The Highly Potent AhR Agonist Picoberin Modulates Hh-Dependent Osteoblast Differentiation., 65 (24.0): [PMID:36459434] [10.1021/acs.jmedchem.2c00956] |
Source
Source(1):