ID: ALA1392885
Chembl Id: CHEMBL1392885
PubChem CID: 3146254
Max Phase: Preclinical
Molecular Formula: C20H21FN2O3S
Molecular Weight: 388.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)N=C(S)N1
Standard InChI: InChI=1S/C20H21FN2O3S/c1-19(2)10-20(23-18(27)22-19)9-13(11-5-3-4-6-14(11)21)12-7-8-15(24)16(25)17(12)26-20/h3-8,13,24-25H,9-10H2,1-2H3,(H2,22,23,27)
Standard InChI Key: LEGCCBSEPHWKRY-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: 388.46 | Molecular Weight (Monoisotopic): 388.1257 | AlogP: 3.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.80 | CX Basic pKa: 5.12 | CX LogP: 4.70 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: 0.39 |
| 1. PubChem BioAssay data set, |
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