| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA140745
Max Phase: Preclinical
Molecular Formula: C22H19F7N4O3
Molecular Weight: 520.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1
Standard InChI: InChI=1S/C22H19F7N4O3/c23-16-3-1-13(2-4-16)18-19(35-6-5-33(18)10-17-30-20(34)32-31-17)36-11-12-7-14(21(24,25)26)9-15(8-12)22(27,28)29/h1-4,7-9,18-19H,5-6,10-11H2,(H2,30,31,32,34)/t18-,19+/m0/s1
Standard InChI Key: FYADPUQVZFJTEM-RBUKOAKNSA-N
Associated Targets(Human)
TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
Associated Targets(non-human)
Cavia porcellus (23802 Activities)
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Gerbillinae (442 Activities)
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Meriones unguiculatus (417 Activities)
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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: 520.41 | Molecular Weight (Monoisotopic): 520.1345 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.59 | CX Basic pKa: 3.56 | CX LogP: 4.80 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.95 |
References
| 1. Hale JJ, Mills SG, MacCoss M, Finke PE, Cascieri MA, Sadowski S, Ber E, Chicchi GG, Kurtz M, Metzger J, Eiermann G, Tsou NN, Tattersall FD, Rupniak NM, Williams AR, Rycroft W, Hargreaves R, MacIntyre DE.. (1998) Structural optimization affording 2-(R)-(1-(R)-3, 5-bis(trifluoromethyl)phenylethoxy)-3-(S)-(4-fluoro)phenyl-4- (3-oxo-1,2,4-triazol-5-yl)methylmorpholine, a potent, orally active, long-acting morpholine acetal human NK-1 receptor antagonist., 41 (23): [PMID:9804700] [10.1021/jm980299k] |
| 2. Hagmann WK.. (2008) The many roles for fluorine in medicinal chemistry., 51 (15): [PMID:18570365] [10.1021/jm800219f] |
| 3. Sun S, Fu J.. (2018) Methyl-containing pharmaceuticals: Methylation in drug design., 28 (20.0): [PMID:30243589] [10.1016/j.bmcl.2018.09.016] |
Source
Source(1):