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ID: ALA1341978
Max Phase: Preclinical
Molecular Formula: C25H34N4O4S
Molecular Weight: 486.64
Molecule Type: Small molecule
Associated Items:
ID: ALA1341978
Max Phase: Preclinical
Molecular Formula: C25H34N4O4S
Molecular Weight: 486.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
Standard InChI: InChI=1S/C25H34N4O4S/c30-23(18-19-6-2-1-3-7-19)28-16-12-21(13-17-28)25-26-24(27-33-25)20-8-10-22(11-9-20)34(31,32)29-14-4-5-15-29/h8-11,19,21H,1-7,12-18H2
Standard InChI Key: NLFNWEYWUMEBOV-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 |
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Molecular Weight: 486.64 | Molecular Weight (Monoisotopic): 486.2301 | AlogP: 4.20 | #Rotatable Bonds: 6 |
Polar Surface Area: 96.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.94 |
1. PubChem BioAssay data set, |
2. Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM.. (2013) 3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening., 56 (13): [PMID:23815100] [10.1021/jm4001242] |
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