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ID: ALA1405652
Max Phase: Preclinical
Molecular Formula: C16H14N2S
Molecular Weight: 266.37
Molecule Type: Small molecule
Associated Items:
ID: ALA1405652
Max Phase: Preclinical
Molecular Formula: C16H14N2S
Molecular Weight: 266.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1
Standard InChI: InChI=1S/C16H14N2S/c1-10-8-9-14(19-10)16-17-12-6-2-4-11-5-3-7-13(18-16)15(11)12/h2-9,16-18H,1H3
Standard InChI Key: TWLCHPQEGKAWQZ-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: 266.37 | Molecular Weight (Monoisotopic): 266.0878 | AlogP: 4.75 | #Rotatable Bonds: 1 |
Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.49 | CX Basic pKa: 0.93 | CX LogP: 4.35 | CX LogD: 4.35 |
Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -0.94 |
1. PubChem BioAssay data set, |
Source(1):