Methyl 3-hydroxy-3-((4-methylpiperazin-1-yl)methyl)-12-oxo-5beta-cholan-24-oate

ID: ALA4060618

Chembl Id: CHEMBL4060618

PubChem CID: 137637978

Max Phase: Preclinical

Molecular Formula: C31H52N2O4

Molecular Weight: 516.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CN5CCN(C)CC5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

Standard InChI:  InChI=1S/C31H52N2O4/c1-21(6-11-28(35)37-5)24-9-10-25-23-8-7-22-19-31(36,20-33-16-14-32(4)15-17-33)13-12-29(22,2)26(23)18-27(34)30(24,25)3/h21-26,36H,6-20H2,1-5H3/t21-,22-,23+,24-,25+,26+,29+,30-,31+/m1/s1

Standard InChI Key:  DPFKXLQAYNYLNR-DXGSANHQSA-N

Alternative Forms

1. Parent:

   

   ALA4060618

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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

Calculated Properties

Molecular Weight: 516.77

Molecular Weight (Monoisotopic): 516.3927

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 70.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 4.29

CX LogD: 3.73

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: 1.52

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

Source(1):

• Scientific Literature