ID: ALA3194847
Chembl Id: CHEMBL3194847
Cas Number: 488811-39-8
PubChem CID: 6858875
Max Phase: Preclinical
Molecular Formula: C17H22N4S
Molecular Weight: 314.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
Standard InChI: InChI=1S/C17H22N4S/c1-2-13-8-10-14(11-9-13)12-18-21-16(19-20-17(21)22)15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,20,22)/b18-12+
Standard InChI Key: RRCXQACXKILERL-LDADJPATSA-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: 314.46 | Molecular Weight (Monoisotopic): 314.1565 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: 0.95 | CX LogP: 4.34 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.62 |
| 1. PubChem BioAssay data set, |
Source(1):
