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ID: ALA4850531
Max Phase: Preclinical
Molecular Formula: C25H31NO7
Molecular Weight: 457.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
Standard InChI: InChI=1S/C25H31NO7/c1-15(2)19-10-16-11-23(33-9-7-5-4-6-8-24(28)29)22(32-3)12-17(16)20-13-21(27)18(25(30)31)14-26(19)20/h11-15,19H,4-10H2,1-3H3,(H,28,29)(H,30,31)/t19-/m0/s1
Standard InChI Key: MIFZWMQBSLOWDW-IBGZPJMESA-N
Associated Targets(Human)
HepG2 2.2.15 (869 Activities)
SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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TENT4B Tbio Terminal nucleotidyltransferase 4B (3 Activities)
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TENT4A Tbio Terminal nucleotidyltransferase 4A (3 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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Associated Targets(non-human)
Hepatitis B virus (7925 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 457.52 | Molecular Weight (Monoisotopic): 457.2101 | AlogP: 4.39 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: -2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: 0.47 |
References
| 1. Hwang N, Sun L, Noe D, Lam PYS, Zhou T, Block TM, Du Y.. (2021) Hepatoselective Dihydroquinolizinone Bis-acids for HBsAg mRNA Degradation., 12 (7.0): [PMID:34267883] [10.1021/acsmedchemlett.1c00228] |
Source
Source(1):