ID: ALA1601897
Chembl Id: CHEMBL1601897
Cas Number: 379246-49-8
PubChem CID: 1537056
Max Phase: Preclinical
Molecular Formula: C18H17N3O2S
Molecular Weight: 339.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)o1
Standard InChI: InChI=1S/C18H17N3O2S/c1-10-5-6-11(2)20(10)21-13(4)19-17-16(18(21)22)14(9-24-17)15-8-7-12(3)23-15/h5-9H,1-4H3
Standard InChI Key: GDUFNFVJXGKNQI-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: 339.42 | Molecular Weight (Monoisotopic): 339.1041 | AlogP: 4.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.45 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.57 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
