ID: ALA1470957
Chembl Id: CHEMBL1470957
PubChem CID: 2085904
Max Phase: Preclinical
Molecular Formula: C20H16FN5O4S
Molecular Weight: 441.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F
Standard InChI: InChI=1S/C20H16FN5O4S/c1-2-10-25-18(15-8-3-4-9-16(15)21)23-24-20(25)31-12-17(27)22-19(28)13-6-5-7-14(11-13)26(29)30/h2-9,11H,1,10,12H2,(H,22,27,28)
Standard InChI Key: VUAHKPTVCDROAO-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 441.44 | Molecular Weight (Monoisotopic): 441.0907 | AlogP: 3.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.02 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.65 | CX Basic pKa: 1.18 | CX LogP: 3.47 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -2.60 |
| 1. PubChem BioAssay data set, |
Source(1):
