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SID17411512
ID: ALA1517523
Cas Number: 1164508-39-7
PubChem CID: 5524004
Max Phase: Preclinical
Molecular Formula: C10H8N2O3S
Molecular Weight: 236.25
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1CS/C(=C\[N+](=O)[O-])N1c1ccccc1
Standard InChI: InChI=1S/C10H8N2O3S/c13-9-7-16-10(6-11(14)15)12(9)8-4-2-1-3-5-8/h1-6H,7H2/b10-6-
Standard InChI Key: WZAJGYJJKCRCCZ-POHAHGRESA-N
Molfile:
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
2.4309 -1.5335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 0.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 -3.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -3.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -0.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -2.9546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 -0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 -1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 10 1 0
2 8 2 0
3 6 1 0
4 6 2 0
5 7 1 0
5 8 1 0
5 9 1 0
6 11 1 0
7 11 2 0
8 10 1 0
9 12 2 0
9 13 1 0
12 14 1 0
13 15 2 0
14 16 2 0
15 16 1 0
M CHG 2 3 -1 6 1
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: 236.25 | Molecular Weight (Monoisotopic): 236.0256 | AlogP: 1.84 | #Rotatable Bonds: 2 |
Polar Surface Area: 63.45 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.57 | CX LogD: 1.57 |
Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -1.25 |
References
1. PubChem BioAssay data set, |