ID: ALA1598184
Chembl Id: CHEMBL1598184
PubChem CID: 2989841
Max Phase: Preclinical
Molecular Formula: C16H16Cl2N4O3S
Molecular Weight: 415.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
Standard InChI: InChI=1S/C16H16Cl2N4O3S/c1-26(24,25)16-19-10-13(18)14(20-16)15(23)22-7-5-21(6-8-22)12-4-2-3-11(17)9-12/h2-4,9-10H,5-8H2,1H3
Standard InChI Key: ZMIJRDRLJCMQAQ-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: 415.30 | Molecular Weight (Monoisotopic): 414.0320 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.56 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -2.18 |
| 1. PubChem BioAssay data set, |
Source(1):
