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SID17407958
ID: ALA3193508
Cas Number: 1164549-87-4
PubChem CID: 3098751
Max Phase: Preclinical
Molecular Formula: C22H18N2OS
Molecular Weight: 358.47
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1C(Cc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1
Standard InChI: InChI=1S/C22H18N2OS/c25-21-20(16-17-10-4-1-5-11-17)26-22(23-18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15,20H,16H2/b23-22-
Standard InChI Key: YRGIXGZBFRNAQP-FCQUAONHSA-N
Molfile:
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
1.3786 -3.8595 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9460 -3.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -5.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -6.4949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -3.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 -6.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 -7.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 -6.3307 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
4.6722 -9.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6591 -7.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 -4.9561 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
6.1489 -8.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -4.7890 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
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 -5.9963 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 5 1 0
1 7 1 0
2 6 2 0
3 5 1 0
3 6 1 0
3 8 1 0
4 5 2 0
4 12 1 0
6 7 1 0
7 9 1 0
8 10 2 0
8 11 1 0
9 13 1 0
10 14 1 0
11 15 2 0
12 16 2 0
12 17 1 0
13 18 2 0
13 19 1 0
14 20 2 0
15 20 1 0
16 21 1 0
17 22 2 0
18 23 1 0
19 24 2 0
21 25 2 0
22 25 1 0
23 26 2 0
24 26 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: 358.47 | Molecular Weight (Monoisotopic): 358.1140 | AlogP: 5.07 | #Rotatable Bonds: 4 |
Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 0.75 | CX LogP: 5.89 | CX LogD: 5.89 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.95 |
References
1. PubChem BioAssay data set, |