Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA152614
Max Phase: Preclinical
Molecular Formula: C19H18BrN3O3
Molecular Weight: 416.28
Molecule Type: Small molecule
Associated Items:
ID: ALA152614
Max Phase: Preclinical
Molecular Formula: C19H18BrN3O3
Molecular Weight: 416.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CBr)NCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
Standard InChI: InChI=1S/C19H18BrN3O3/c20-13-17(24)21-12-11-16-18(25)22(14-7-3-1-4-8-14)23(19(16)26)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,21,24)
Standard InChI Key: RTCGTUGHCRMVNT-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 416.28 | Molecular Weight (Monoisotopic): 415.0532 | AlogP: 2.50 | #Rotatable Bonds: 6 |
Polar Surface Area: 69.72 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.96 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 0.17 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.29 |
1. Vennerstrom JL, Holmes TJ.. (1987) Preparation and evaluation of electrophilic derivatives of phenylbutazone as inhibitors of prostaglandin-H synthase., 30 (3): [PMID:3102742] [10.1021/jm00386a020] |
Source(1):