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Methyl 3-hydroxy-3-((2-(diethylamino)ethylamino)methyl)-12-oxo-5beta-cholan-24-oate ID: ALA4077069
Chembl Id: CHEMBL4077069
PubChem CID: 137649314
Max Phase: Preclinical
Molecular Formula: C32H56N2O4
Molecular Weight: 532.81
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN(CC)CCNC[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]32)C1
Standard InChI: InChI=1S/C32H56N2O4/c1-7-34(8-2)18-17-33-21-32(37)16-15-30(4)23(20-32)10-11-24-26-13-12-25(22(3)9-14-29(36)38-6)31(26,5)28(35)19-27(24)30/h22-27,33,37H,7-21H2,1-6H3/t22-,23-,24+,25-,26+,27+,30+,31-,32+/m1/s1
Standard InChI Key: HECPEGCYNDAFCS-ALEVKDBASA-N
Associated Targets(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: 532.81Molecular Weight (Monoisotopic): 532.4240AlogP: 5.08#Rotatable Bonds: 11Polar Surface Area: 78.87Molecular Species: BASEHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: CX Basic pKa: 9.75CX LogP: 4.79CX LogD: 2.49Aromatic Rings: 0Heavy Atoms: 38QED Weighted: 0.29Np Likeness Score: 1.41
References 1. Popadyuk II, Markov AV, Babich VO, Salomatina OV, Logashenko EB, Zenkova MA, Salakhutdinov NF.. (2017) Novel derivatives of deoxycholic acid bearing aliphatic or cyclic diamine moieties at the C-3 position: Synthesis and evaluation of anti-proliferative activity., 27 (16): [PMID:28688958 ] [10.1016/j.bmcl.2017.06.072 ]