ID: ALA2385900
Chembl Id: CHEMBL2385900
PubChem CID: 71733910
Max Phase: Preclinical
Molecular Formula: C24H18ClFN2O3
Molecular Weight: 436.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2
Standard InChI: InChI=1S/C24H18ClFN2O3/c25-20-11-15(26)10-18-19-12-27(9-8-21(19)28(23(18)20)13-22(29)30)24(31)17-7-3-5-14-4-1-2-6-16(14)17/h1-7,10-11H,8-9,12-13H2,(H,29,30)
Standard InChI Key: WDQRLTKGVOVSCZ-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: 436.87 | Molecular Weight (Monoisotopic): 436.0990 | AlogP: 4.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.54 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.80 | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 1.00 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.32 |
| 1. Fretz H, Valdenaire A, Pothier J, Hilpert K, Gnerre C, Peter O, Leroy X, Riederer MA.. (2013) Identification of 2-(2-(1-naphthoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid (setipiprant/ACT-129968), a potent, selective, and orally bioavailable chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2) antagonist., 56 (12): [PMID:23721423] [10.1021/jm400122f] |
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