ID: ALA91860
Chembl Id: CHEMBL91860
Cas Number: 1251923-86-0
PubChem CID: 15002895
Max Phase: Preclinical
Molecular Formula: C4H7F2NO3
Molecular Weight: 155.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(C(=O)O)C(O)C(F)F
Standard InChI: InChI=1S/C4H7F2NO3/c5-3(6)2(8)1(7)4(9)10/h1-3,8H,7H2,(H,9,10)
Standard InChI Key: JAOZCNCICCFCIX-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 155.10 | Molecular Weight (Monoisotopic): 155.0394 | AlogP: -0.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.66 | CX Basic pKa: 8.82 | CX LogP: -3.36 | CX LogD: -3.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.49 | Np Likeness Score: 0.49 |
| 1. Yamazaki T, Haga J, Kitazume T. (1991) Preparation and evaluation of optically active 4,4-difluorothreonine as a potent novel antitumor material, 1 (5): [10.1016/S0960-894X(01)81041-6] |
Source(1):
