ID: ALA1428579
Chembl Id: CHEMBL1428579
PubChem CID: 3159961
Max Phase: Preclinical
Molecular Formula: C13H16N2O6S
Molecular Weight: 328.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(=O)O)C2SC1
Standard InChI: InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)
Standard InChI Key: KFAZOAVBYQAACA-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 328.35 | Molecular Weight (Monoisotopic): 328.0729 | AlogP: 0.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.01 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.44 | CX Basic pKa: ┄ | CX LogP: -0.62 | CX LogD: -7.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: 0.13 |
| 1. PubChem BioAssay data set, |
Source(1):
