ID: ALA1584849
Chembl Id: CHEMBL1584849
PubChem CID: 135539408
Max Phase: Preclinical
Molecular Formula: C18H17N5OS2
Molecular Weight: 383.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1C
Standard InChI: InChI=1S/C18H17N5OS2/c1-12-8-9-23(11-13(12)2)16-15(26-18(24)21-16)10-19-22-17(25)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2-,19,20,21,22,24,25)
Standard InChI Key: QZZSCPFYJHYMGU-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: 383.50 | Molecular Weight (Monoisotopic): 383.0875 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.80 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.32 | CX Basic pKa: 0.79 | CX LogP: 0.14 | CX LogD: -0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.24 | Np Likeness Score: -0.93 |
| 1. PubChem BioAssay data set, |
Source(1):
