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3-(4-chlorophenyl)-5-(4-fluorophenyl)-N-methyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
ID: ALA5283319
Max Phase: Preclinical
Molecular Formula: C17H15ClFN3S
Molecular Weight: 347.85
Associated Items:
Names and Identifiers
Canonical SMILES: CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
Standard InChI: InChI=1S/C17H15ClFN3S/c1-20-17(23)22-16(12-4-8-14(19)9-5-12)10-15(21-22)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H,20,23)
Standard InChI Key: RHRXYONVIDXPEC-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-1.3058 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4807 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -1.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -0.5423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -2.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -2.2713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -1.4178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 1.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 2.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 3.0960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
1 5 2 0
5 4 1 0
4 6 1 0
6 7 1 0
7 8 1 0
6 9 2 0
3 10 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
10 15 1 0
13 16 1 0
17 1 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
17 22 1 0
22 21 2 0
20 23 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Calculated Properties
Molecular Weight: 347.85 | Molecular Weight (Monoisotopic): 347.0659 | AlogP: 4.13 | #Rotatable Bonds: 2 |
Polar Surface Area: 27.63 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.17 | CX Basic pKa: 0.99 | CX LogP: 4.43 | CX LogD: 4.43 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.71 |
References
1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767] [10.1016/j.ejmech.2020.112666] |