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ID: ALA3578244
Max Phase: Preclinical
Molecular Formula: C22H18F3N3O2S
Molecular Weight: 445.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C1CC1
Standard InChI: InChI=1S/C22H18F3N3O2S/c1-13-18-9-16(4-5-19(18)26-28(13)15-2-3-15)27-7-6-17(10-21(27)29)30-11-14-8-20(31-12-14)22(23,24)25/h4-10,12,15H,2-3,11H2,1H3
Standard InChI Key: FAALBEAEXAFDGY-UHFFFAOYSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
MCHR1 Tchem Melanin-concentrating hormone receptor 1 (5587 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Mchr1 Melanin-concentrating hormone receptor 1 (392 Activities)
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Salmonella typhimurium (15756 Activities)
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Plasma (10718 Activities)
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Mus musculus (284745 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
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Properties
| Molecular Weight: 445.47 | Molecular Weight (Monoisotopic): 445.1072 | AlogP: 5.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.69 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.35 |
References
| 1. Abdel-Magid AF.. (2015) Melanin-concentrating hormone receptor 1 antagonists for treatment of obesity., 6 (4): [PMID:25941549] [10.1021/acsmedchemlett.5b00077] |
| 2. Igawa H, Takahashi M, Ikoma M, Kaku H, Kakegawa K, Kina A, Aida J, Okuda S, Kawata Y, Noguchi T, Hotta N, Yamamoto S, Nakayama M, Nagisa Y, Kasai S, Maekawa T.. (2016) Amine-free melanin-concentrating hormone receptor 1 antagonists: Novel non-basic 1-(2H-indazole-5-yl)pyridin-2(1H)-one derivatives and mitigation of mutagenicity in Ames test., 24 (11): [PMID:27117261] [10.1016/j.bmc.2016.04.013] |
Source
Source(1):