The store will not work correctly when cookies are disabled.
SID17401155
ID: ALA1603577
PubChem CID: 3570389
Max Phase: Preclinical
Molecular Formula: C15H23N3OS2
Molecular Weight: 325.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCN=C(S)NNC(=O)c1csc2c1CCC(C)C2
Standard InChI: InChI=1S/C15H23N3OS2/c1-3-4-7-16-15(20)18-17-14(19)12-9-21-13-8-10(2)5-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,17,19)(H2,16,18,20)
Standard InChI Key: GEZVNLZOJRJPEQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
0.6599 1.0078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 -2.9510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -1.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9570 -1.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 -2.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9991 -3.9071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6599 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2541 -3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -4.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 -4.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -5.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
1 11 1 0
2 16 1 0
3 10 2 0
4 5 1 0
4 10 1 0
5 16 1 0
6 16 2 3
6 18 1 0
7 8 1 0
7 9 2 0
7 12 1 0
8 10 1 0
8 11 2 0
9 13 1 0
12 15 1 0
13 14 1 0
14 15 1 0
14 17 1 0
18 19 1 0
19 20 1 0
20 21 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 |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 325.50 | Molecular Weight (Monoisotopic): 325.1283 | AlogP: 3.19 | #Rotatable Bonds: 4 |
Polar Surface Area: 53.49 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 1.38 | CX Basic pKa: 12.58 | CX LogP: 5.20 | CX LogD: 5.20 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.26 | Np Likeness Score: -1.28 |
References
1. PubChem BioAssay data set, |