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US8921404, 5
ID: ALA3676937
PubChem CID: 12001419
Max Phase: Preclinical
Molecular Formula: C14H16N2O2S
Molecular Weight: 276.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC1CCN(C(=O)Oc2nsc3ccccc23)CC1
Standard InChI: InChI=1S/C14H16N2O2S/c1-10-6-8-16(9-7-10)14(17)18-13-11-4-2-3-5-12(11)19-15-13/h2-5,10H,6-9H2,1H3
Standard InChI Key: XKCVEHZCECADLC-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
-4.0365 -9.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 -8.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7662 -9.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 -8.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -6.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 -7.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 -5.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -5.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 -4.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -3.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 -1.7530 0.0000 S 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
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
-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 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
5 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 11 1 0
19 14 1 0
M END
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: 276.36 | Molecular Weight (Monoisotopic): 276.0932 | AlogP: 3.53 | #Rotatable Bonds: 1 |
Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 3.49 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.42 |
References
1. (2014) Azole derivatives in the form of lipase and phospholipase inhibitors, |