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ID: ALA2205122
Max Phase: Preclinical
Molecular Formula: C41H41N3O8
Molecular Weight: 703.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCN1C(=O)CCC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1
Standard InChI: InChI=1S/C41H41N3O8/c45-36-18-19-37(46)43(36)20-6-2-5-9-39(48)52-33-16-13-29-23-31(12-11-30(29)24-33)40(41(49)42-25-27-7-3-1-4-8-27)44(32-14-15-32)38(47)22-28-10-17-34-35(21-28)51-26-50-34/h1,3-4,7-8,10-13,16-17,21,23-24,32,40H,2,5-6,9,14-15,18-20,22,25-26H2,(H,42,49)
Standard InChI Key: XMFCYGRVYFNWCM-UHFFFAOYSA-N
Associated Targets(non-human)
Toll-like receptor 3 13 Activities
Toll-like receptor 9 360 Activities
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Toll-like receptor 2 148 Activities
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Inhibitor of nuclear factor kappa-B kinase subunit beta 81 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 703.79 | Molecular Weight (Monoisotopic): 703.2894 | AlogP: 5.77 | #Rotatable Bonds: 15 |
| Polar Surface Area: 131.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.76 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.07 | Np Likeness Score: -0.86 |
References
| 1. Kravchenko VV, Gloeckner C, Stowe GN, Kang YJ, Tobias PS, Mathison JC, Ulevitch RJ, Kaufmann GF, Janda KD.. (2012) The use of small molecule probes to study spatially separated stimulus-induced signaling pathways., 22 (5): [PMID:22300658] [10.1016/j.bmcl.2012.01.024] |
Source
Source(1):