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SID24786827
ID: ALA1492260
PubChem CID: 1207572
Max Phase: Preclinical
Molecular Formula: C14H10BrN5O2S
Molecular Weight: 392.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC(=S)Nc1ccc2[nH]c(O)nc2c1)c1cncc(Br)c1
Standard InChI: InChI=1S/C14H10BrN5O2S/c15-8-3-7(5-16-6-8)12(21)20-14(23)17-9-1-2-10-11(4-9)19-13(22)18-10/h1-6H,(H2,18,19,22)(H2,17,20,21,23)
Standard InChI Key: LTCMUQSTKOYCDB-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
2.0663 0.5126 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 1.3376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1729 0.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 0.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 0.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 0.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 -1.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0784 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0784 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0
2 19 2 0
3 14 1 0
4 18 2 0
5 10 1 0
5 14 2 0
6 11 1 0
6 14 1 0
7 12 1 0
7 19 1 0
8 18 1 0
8 19 1 0
9 21 1 0
9 23 2 0
10 11 1 0
10 13 2 0
11 15 2 0
12 13 1 0
12 16 2 0
15 16 1 0
17 18 1 0
17 20 1 0
17 21 2 0
20 22 2 0
22 23 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: 392.24 | Molecular Weight (Monoisotopic): 390.9739 | AlogP: 2.55 | #Rotatable Bonds: 2 |
Polar Surface Area: 102.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.36 | CX Basic pKa: 3.40 | CX LogP: 2.83 | CX LogD: 2.82 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -2.23 |
References
1. PubChem BioAssay data set, |