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ID: ALA5196017
PubChem CID: 168284337
Max Phase: Preclinical
Molecular Formula: C19H12ClN3O4
Molecular Weight: 381.78
Associated Items:
Canonical SMILES: O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2noc(CCl)n2)cc1
Standard InChI: InChI=1S/C19H12ClN3O4/c20-10-16-22-18(23-27-16)11-1-3-12(4-2-11)19(25)21-14-6-7-15-13(9-14)5-8-17(24)26-15/h1-9H,10H2,(H,21,25)
Standard InChI Key: YLQKIKZVPSWESJ-UHFFFAOYSA-N
Molfile:
RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.9405 0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 0.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 1.7677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 0.5107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -0.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -1.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 -1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 1 6 1 0 6 5 2 0 7 1 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 1 0 4 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 18 16 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 16 22 1 0 19 23 1 0 24 23 2 0 25 24 1 0 26 25 1 0 20 26 1 0 25 27 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 381.78 | Molecular Weight (Monoisotopic): 381.0516 | AlogP: 3.83 | #Rotatable Bonds: 4 |
Polar Surface Area: 98.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.67 | CX LogD: 3.67 |
Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.55 |
1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y.. (2022) Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs., 228 [PMID:34902735] [10.1016/j.ejmech.2021.114035] |
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