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ID: ALA326048
Max Phase: Preclinical
Molecular Formula: C15H28N2O10
Molecular Weight: 396.39
Molecule Type: Small molecule
Associated Items:
ID: ALA326048
Max Phase: Preclinical
Molecular Formula: C15H28N2O10
Molecular Weight: 396.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1OC(CO)C(OC2OC(CO)C(O)C(N)C2O)C(O)C1NC(C)=O
Standard InChI: InChI=1S/C15H28N2O10/c1-5(20)17-9-12(23)13(7(4-19)26-14(9)24-2)27-15-11(22)8(16)10(21)6(3-18)25-15/h6-15,18-19,21-23H,3-4,16H2,1-2H3,(H,17,20)
Standard InChI Key: IGFUZMWSENIJDZ-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: 396.39 | Molecular Weight (Monoisotopic): 396.1744 | AlogP: -4.63 | #Rotatable Bonds: 6 |
Polar Surface Area: 193.19 | Molecular Species: BASE | HBA: 11 | HBD: 7 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.14 | CX Basic pKa: 8.81 | CX LogP: -4.46 | CX LogD: -5.87 |
Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.23 | Np Likeness Score: 1.48 |
1. Chung SJ, Takayama S, Wong CH.. (1998) Acceptor substrate-based selective inhibition of galactosyltransferases., 8 (23): [PMID:9873734] [10.1016/s0960-894x(98)00618-0] |
Source(1):