The store will not work correctly when cookies are disabled.
SID7971125
ID: ALA1431571
Cas Number: 848734-08-7
PubChem CID: 3452486
Max Phase: Preclinical
Molecular Formula: C19H15N3O2S
Molecular Weight: 349.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1
Standard InChI: InChI=1S/C19H15N3O2S/c1-12-5-4-6-13(9-12)22-16(23)10-25-19-18-17(20-11-21-19)14-7-2-3-8-15(14)24-18/h2-9,11H,10H2,1H3,(H,22,23)
Standard InChI Key: BVYKEWNTVXGSHF-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
-1.1968 -1.7961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -1.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -3.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 0.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -0.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -2.9237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5136 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9525 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 -1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 -3.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 -3.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -4.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -4.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -5.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 -4.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0
1 17 1 0
2 8 1 0
2 10 1 0
3 18 2 0
4 7 1 0
4 14 2 0
5 11 2 0
5 14 1 0
6 18 1 0
6 19 1 0
7 8 2 0
7 9 1 0
8 11 1 0
9 10 1 0
9 12 2 0
10 13 2 0
12 15 1 0
13 16 1 0
15 16 2 0
17 18 1 0
19 20 2 0
19 21 1 0
20 22 1 0
21 24 2 0
22 23 2 0
22 25 1 0
23 24 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: 349.42 | Molecular Weight (Monoisotopic): 349.0885 | AlogP: 4.42 | #Rotatable Bonds: 4 |
Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.66 | CX Basic pKa: 0.98 | CX LogP: 3.95 | CX LogD: 3.95 |
Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.81 |
References
1. PubChem BioAssay data set, |