ID: ALA1605172
Chembl Id: CHEMBL1605172
Cas Number: 692272-15-4
PubChem CID: 889983
Max Phase: Preclinical
Molecular Formula: C16H20N4OS2
Molecular Weight: 348.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
Standard InChI: InChI=1S/C16H20N4OS2/c1-11-3-5-12(6-4-11)20-14(17)13(23-16(20)22)15(21)19-9-7-18(2)8-10-19/h3-6H,7-10,17H2,1-2H3
Standard InChI Key: JDJIWCZWIJBATK-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: 348.50 | Molecular Weight (Monoisotopic): 348.1079 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.52 | CX LogP: 2.34 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.90 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
