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SID864110
ID: ALA1309226
Cas Number: 849914-20-1
PubChem CID: 665360
Max Phase: Preclinical
Molecular Formula: C14H8ClN5S
Molecular Weight: 313.77
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Clc1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
Standard InChI: InChI=1S/C14H8ClN5S/c15-10-6-4-9(5-7-10)12-17-18-14-20(12)19-13(21-14)11-3-1-2-8-16-11/h1-8H
Standard InChI Key: BWFZYXALXWWANZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 24 0 0 0 0 0 0 0 0999 V2000
1.6112 -2.3504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 2.1229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 1.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 0.7881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 1.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 2.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -1.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0
2 8 1 0
2 10 1 0
3 4 1 0
3 8 1 0
3 9 1 0
4 10 2 0
5 6 1 0
5 8 2 0
6 9 2 0
7 12 1 0
7 19 2 0
9 11 1 0
10 12 1 0
11 13 2 0
11 14 1 0
12 15 2 0
13 16 1 0
14 17 2 0
15 20 1 0
16 18 2 0
17 18 1 0
19 21 1 0
20 21 2 0
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: 313.77 | Molecular Weight (Monoisotopic): 313.0189 | AlogP: 3.57 | #Rotatable Bonds: 2 |
Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 0.09 | CX LogP: 3.64 | CX LogD: 3.64 |
Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -2.66 |
References
1. PubChem BioAssay data set, |