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ID: ALA1207972
Max Phase: Preclinical
Molecular Formula: C20H14Cl2FNO3
Molecular Weight: 406.24
Molecule Type: Small molecule
Associated Items:
ID: ALA1207972
Max Phase: Preclinical
Molecular Formula: C20H14Cl2FNO3
Molecular Weight: 406.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
Standard InChI: InChI=1S/C20H14Cl2FNO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26)
Standard InChI Key: HJPAXYLYYQIFCK-UHFFFAOYSA-N
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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: 406.24 | Molecular Weight (Monoisotopic): 405.0335 | AlogP: 5.40 | #Rotatable Bonds: 6 |
Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 0.99 | CX Basic pKa: 5.07 | CX LogP: 4.36 | CX LogD: 2.40 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.21 |
1. Downey JD, Saleh SA, Bridges TM, Morrison RD, Daniels JS, Lindsley CW, Breyer RM.. (2013) Development of an in vivo active, dual EP1 and EP3 selective antagonist based on a novel acyl sulfonamide bioisostere., 23 (1): [PMID:23218714] [10.1016/j.bmcl.2012.11.046] |
2. Tess DA,Eng H,Kalgutkar AS,Litchfield J,Edmonds DJ,Griffith DA,Varma MVS. (2020) Predicting the Human Hepatic Clearance of Acidic and Zwitterionic Drugs., 63 (20): [PMID:32985885] [10.1021/acs.jmedchem.0c01033] |
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