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SID49825945
ID: ALA3213167
PubChem CID: 5414856
Max Phase: Preclinical
Molecular Formula: C13H11FN2O2S
Molecular Weight: 278.31
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1
Standard InChI: InChI=1S/C13H11FN2O2S/c14-12-6-4-5-11(9-12)10-15-16-19(17,18)13-7-2-1-3-8-13/h1-10,16H/b15-10-
Standard InChI Key: KTEGTCFCQFXIMZ-GDNBJRDFSA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-1.2926 -5.2541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 -5.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -4.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 -3.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -6.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 -7.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3062 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 -6.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -7.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 4 2 0
1 5 1 0
1 7 1 0
2 15 1 0
5 6 1 0
6 11 2 0
7 8 2 0
7 9 1 0
8 13 1 0
9 14 2 0
10 11 1 0
10 12 2 0
10 16 1 0
12 15 1 0
13 17 2 0
14 17 1 0
15 18 2 0
16 19 2 0
18 19 1 0
M END
Associated Targets(Human)
Associated Targets(non-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: 278.31 | Molecular Weight (Monoisotopic): 278.0525 | AlogP: 2.14 | #Rotatable Bonds: 4 |
Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.60 | CX Basic pKa: ┄ | CX LogP: 2.86 | CX LogD: 2.86 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.02 |
References
1. PubChem BioAssay data set, |