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ID: ALA3980446
Max Phase: Preclinical
Molecular Formula: C14H12ClN5O2
Molecular Weight: 317.74
Molecule Type: Small molecule
Associated Items:
ID: ALA3980446
Max Phase: Preclinical
Molecular Formula: C14H12ClN5O2
Molecular Weight: 317.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1nc(-c2ccccc2Cl)nc2c(=O)n(C)c(=O)nc1-2
Standard InChI: InChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3
Standard InChI Key: RXVOZHUSTRGKDU-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: 317.74 | Molecular Weight (Monoisotopic): 317.0680 | AlogP: 1.18 | #Rotatable Bonds: 2 |
Polar Surface Area: 82.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.38 |
1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):