ID: ALA1358557
Chembl Id: CHEMBL1358557
PubChem CID: 24817255
Max Phase: Preclinical
Molecular Formula: C17H14Cl2N4O3
Molecular Weight: 393.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-]
Standard InChI: InChI=1S/C17H14Cl2N4O3/c18-11-7-9(8-12(19)15(11)21)17(25)16-10-3-1-2-4-13(10)23(26)22(16)6-5-14(20)24/h1-4,7-8H,5-6,21H2,(H2,20,24)
Standard InChI Key: BIOBWLQASQCWSC-UHFFFAOYSA-N
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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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 393.23 | Molecular Weight (Monoisotopic): 392.0443 | AlogP: 2.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.44 | CX LogP: -0.92 | CX LogD: -0.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.30 | Np Likeness Score: -0.71 |
| 1. PubChem BioAssay data set, |
Source(1):
