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N-(3alpha-Hydroxy-5beta-cholan-24-oyl)-D-beta-homo-tryptophan ID: ALA4098329
PubChem CID: 137658759
Max Phase: Preclinical
Molecular Formula: C36H52N2O4
Molecular Weight: 576.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](CCC(=O)N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C36H52N2O4/c1-22(8-13-33(40)38-25(20-34(41)42)18-23-21-37-32-7-5-4-6-27(23)32)29-11-12-30-28-10-9-24-19-26(39)14-16-35(24,2)31(28)15-17-36(29,30)3/h4-7,21-22,24-26,28-31,37,39H,8-20H2,1-3H3,(H,38,40)(H,41,42)/t22-,24-,25-,26-,28+,29-,30+,31+,35+,36-/m1/s1
Standard InChI Key: JGYYGEYIQBZUCC-KDDAAVNISA-N
Molfile:
RDKit 2D
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25.1666 -15.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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24.4003 -17.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.3673 -18.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3642 -19.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6232 -19.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1398 -20.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4659 -20.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2751 -20.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.4284 -19.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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14 23 1 6
13 24 1 1
17 25 1 0
25 26 1 0
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28 29 1 0
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41 43 1 0
42 39 1 0
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43 44 1 0
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47 42 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: 576.82Molecular Weight (Monoisotopic): 576.3927AlogP: 7.11#Rotatable Bonds: 9Polar Surface Area: 102.42Molecular Species: ACIDHBA: 3HBD: 4#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.57CX Basic pKa: ┄CX LogP: 6.33CX LogD: 3.58Aromatic Rings: 2Heavy Atoms: 42QED Weighted: 0.26Np Likeness Score: 1.34
References 1. Incerti M, Russo S, Callegari D, Pala D, Giorgio C, Zanotti I, Barocelli E, Vicini P, Vacondio F, Rivara S, Castelli R, Tognolini M, Lodola A.. (2017) Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor., 60 (2): [PMID:28005388 ] [10.1021/acs.jmedchem.6b01642 ]