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ID: ALA392463
Max Phase: Preclinical
Molecular Formula: C32H33F7N4O3
Molecular Weight: 654.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(C(=O)N2C[C@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)[C@@H](c3ccc(F)cc3C)C2)CC1
Standard InChI: InChI=1S/C32H33F7N4O3/c1-17-11-23(33)5-6-24(17)25-15-43(28(45)19-7-9-42(10-8-19)18(2)44)16-26(25)27-40-29(41-46-27)30(3,4)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h5-6,11-14,19,25-26H,7-10,15-16H2,1-4H3/t25-,26+/m1/s1
Standard InChI Key: BJBXILVBLCBQQY-FTJBHMTQSA-N
Associated Targets(Human)
TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Associated Targets(non-human)
Gerbil, jird (129 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: 654.63 | Molecular Weight (Monoisotopic): 654.2441 | AlogP: 6.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.59 | CX LogD: 6.59 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: -1.11 |
References
| 1. Young JR, Eid R, Turner C, DeVita RJ, Kurtz MM, Tsao KL, Chicchi GG, Wheeldon A, Carlson E, Mills SG.. (2007) Pyrrolidine-carboxamides and oxadiazoles as potent hNK1 antagonists., 17 (19): [PMID:17723300] [10.1016/j.bmcl.2007.08.028] |
Source
Source(1):