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SID49649221
ID: ALA1311668
PubChem CID: 4582692
Max Phase: Preclinical
Molecular Formula: C16H18N4O5S
Molecular Weight: 378.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2
Standard InChI: InChI=1S/C16H18N4O5S/c1-2-3-4-15(21)17-16-13-9-26(24,25)10-14(13)18-19(16)11-5-7-12(8-6-11)20(22)23/h5-8H,2-4,9-10H2,1H3,(H,17,21)
Standard InChI Key: MYAVPCDQCUQADB-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-2.1241 2.5806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 3.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 3.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 1.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 -3.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 0.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.7101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 0.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 -3.1309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -2.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -2.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 -1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 2 0
1 14 1 0
1 15 1 0
4 19 2 0
5 10 1 0
6 10 2 0
7 8 1 0
7 13 1 0
7 16 1 0
8 12 2 0
9 13 1 0
9 19 1 0
10 20 1 0
11 12 1 0
11 13 2 0
11 14 1 0
12 15 1 0
16 17 2 0
16 18 1 0
17 21 1 0
18 22 2 0
19 23 1 0
20 21 2 0
20 22 1 0
23 24 1 0
24 25 1 0
25 26 1 0
M CHG 2 5 -1 10 1
M END
Associated Targets(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 |
Calculated Properties
Molecular Weight: 378.41 | Molecular Weight (Monoisotopic): 378.0998 | AlogP: 2.34 | #Rotatable Bonds: 6 |
Polar Surface Area: 124.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.47 | CX Basic pKa: 0.58 | CX LogP: 1.81 | CX LogD: 1.81 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -2.12 |
References
1. PubChem BioAssay data set, |