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ID: ALA4747543
Max Phase: Preclinical
Molecular Formula: C24H25NO8
Molecular Weight: 455.46
Molecule Type: Unknown
Associated Items:
ID: ALA4747543
Max Phase: Preclinical
Molecular Formula: C24H25NO8
Molecular Weight: 455.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1c(C)c2c(c(OCc3ccc([N+](=O)[O-])cc3)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
Standard InChI: InChI=1S/C24H25NO8/c1-14(5-11-20(26)27)4-10-18-22(31-3)15(2)19-13-33-24(28)21(19)23(18)32-12-16-6-8-17(9-7-16)25(29)30/h4,6-9H,5,10-13H2,1-3H3,(H,26,27)/b14-4+
Standard InChI Key: PDEVPYFXXHYVFR-LNKIKWGQSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 455.46 | Molecular Weight (Monoisotopic): 455.1580 | AlogP: 4.51 | #Rotatable Bonds: 10 |
Polar Surface Area: 125.20 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 1.31 |
Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: 0.67 |
1. Plunk MA,Quintana JM,Darden CM,Lawrence MC,Naziruddin B,Kane RR. (2021) Design and Catalyzed Activation of Mycophenolic Acid Prodrugs., 12 (5.0): [PMID:34055230] [10.1021/acsmedchemlett.1c00079] |
Source(1):