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(S)-tert-Butyl 2-(4-Amino-3-((4-hydroxyphenoxy)methyl)benzamido)-4-phenylbutanoate ID: ALA3819534
PubChem CID: 90371448
Max Phase: Preclinical
Molecular Formula: C28H32N2O5
Molecular Weight: 476.57
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(COc2ccc(O)cc2)c1
Standard InChI: InChI=1S/C28H32N2O5/c1-28(2,3)35-27(33)25(16-9-19-7-5-4-6-8-19)30-26(32)20-10-15-24(29)21(17-20)18-34-23-13-11-22(31)12-14-23/h4-8,10-15,17,25,31H,9,16,18,29H2,1-3H3,(H,30,32)/t25-/m0/s1
Standard InChI Key: JKHZORJVGAWVMY-VWLOTQADSA-N
Molfile:
RDKit 2D
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-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5151 9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7985 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4995 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8377 -3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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10 11 1 1
10 12 1 0
12 13 1 0
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6 28 1 0
23 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 29 1 0
32 35 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 476.57Molecular Weight (Monoisotopic): 476.2311AlogP: 4.63#Rotatable Bonds: 9Polar Surface Area: 110.88Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.91CX Basic pKa: 2.31CX LogP: 4.83CX LogD: 4.83Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.31Np Likeness Score: -0.28
References 1. Morin MD, Wang Y, Jones BT, Su L, Surakattula MM, Berger M, Huang H, Beutler EK, Zhang H, Beutler B, Boger DL.. (2016) Discovery and Structure-Activity Relationships of the Neoseptins: A New Class of Toll-like Receptor-4 (TLR4) Agonists., 59 (10): [PMID:27050713 ] [10.1021/acs.jmedchem.6b00177 ]