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(2-chlorophenyl)(4-(3-chlorophenyl)thiazol-5-yl)methanone
ID: ALA4294059
PubChem CID: 145994203
Max Phase: Preclinical
Molecular Formula: C16H9Cl2NOS
Molecular Weight: 334.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(c1ccccc1Cl)c1scnc1-c1cccc(Cl)c1
Standard InChI: InChI=1S/C16H9Cl2NOS/c17-11-5-3-4-10(8-11)14-16(21-9-19-14)15(20)12-6-1-2-7-13(12)18/h1-9H
Standard InChI Key: QOGDNNNOYQGADR-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
7.9952 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4516 -3.6445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2428 -3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2769 -2.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5068 -2.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9507 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9516 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6580 -3.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9838 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 -2.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4019 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3929 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6758 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9723 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1183 -2.5754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2375 -5.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 -5.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 -6.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6604 -5.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6564 -5.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3664 -4.6426 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 2 0
4 5 1 0
5 1 2 0
3 6 1 0
6 7 1 0
6 8 2 0
4 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
11 15 1 0
7 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 7 1 0
20 21 1 0
M END
Associated Targets(Human)
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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Calculated Properties
Molecular Weight: 334.23 | Molecular Weight (Monoisotopic): 332.9782 | AlogP: 5.35 | #Rotatable Bonds: 3 |
Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 0.38 | CX LogP: 5.46 | CX LogD: 5.46 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -1.64 |
References
1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM.. (2018) Identification of potent RORβ modulators: Scaffold variation., 28 (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017] |