| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4280014
Max Phase: Preclinical
Molecular Formula: C15H12N2OS
Molecular Weight: 268.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cncc(Cc2cnc(-c3ccccc3)s2)c1
Standard InChI: InChI=1S/C15H12N2OS/c18-13-6-11(8-16-9-13)7-14-10-17-15(19-14)12-4-2-1-3-5-12/h1-6,8-10,18H,7H2
Standard InChI Key: MIMMOOJUWICBMW-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 19A1 6099 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: 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 |
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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: 268.34 | Molecular Weight (Monoisotopic): 268.0670 | AlogP: 3.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 5.48 | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -1.01 |
References
| 1. Emmerich J, van Koppen CJ, Burkhart JL, Engeli RT, Hu Q, Odermatt A, Hartmann RW.. (2018) Accelerated skin wound healing by selective 11β-Hydroxylase (CYP11B1) inhibitors., 143 [PMID:29207342] [10.1016/j.ejmech.2017.11.018] |
Source
Source(1):