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ID: ALA57828
Cas Number: 212775-38-7
PubChem CID: 44300598
Max Phase: Preclinical
Molecular Formula: C13H7Cl4NO2
Molecular Weight: 351.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C13H7Cl4NO2/c14-7-4-10(17)12(19)11(5-7)18-13(20)6-1-2-8(15)9(16)3-6/h1-5,19H,(H,18,20)
Standard InChI Key: GUOOTFWELJKTQG-UHFFFAOYSA-N
Molfile:
RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1958 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 0.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.7833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 1 0 4 1 1 0 5 4 2 0 6 2 1 0 7 1 2 0 8 11 2 0 9 10 2 0 10 6 1 0 11 7 1 0 12 15 2 0 13 2 2 0 14 6 2 0 15 14 1 0 16 5 1 0 17 4 1 0 18 9 1 0 19 12 1 0 20 11 1 0 5 8 1 0 9 12 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 351.02 | Molecular Weight (Monoisotopic): 348.9231 | AlogP: 5.26 | #Rotatable Bonds: 2 |
Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 6.76 | CX Basic pKa: ┄ | CX LogP: 5.18 | CX LogD: 4.47 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.34 |
1. Hlasta DJ, Demers JP, Foleno BD, Fraga-Spano SA, Guan J, Hilliard JJ, Macielag MJ, Ohemeng KA, Sheppard CM, Sui Z, Webb GC, Weidner-Wells MA, Werblood H, Barrett JF.. (1998) Novel inhibitors of bacterial two-component systems with gram positive antibacterial activity: pharmacophore identification based on the screening hit closantel., 8 (14): [PMID:9873460] [10.1016/s0960-894x(98)00326-6] |
Source(1):