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

Alternative Forms

  1. Parent:

    ALA4077069

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Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HuTu80 (255 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KB 3-1 (1143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 532.81Molecular Weight (Monoisotopic): 532.4240AlogP: 5.08#Rotatable Bonds: 11
Polar Surface Area: 78.87Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.75CX LogP: 4.79CX LogD: 2.49
Aromatic 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]

Source