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

ID: ALA4079185

Chembl Id: CHEMBL4079185

PubChem CID: 137648977

Max Phase: Preclinical

Molecular Formula: C32H54N2O4

Molecular Weight: 530.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C[C@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]43)C2)CC1

Standard InChI:  InChI=1S/C32H54N2O4/c1-6-33-15-17-34(18-16-33)21-32(37)14-13-30(3)23(20-32)8-9-24-26-11-10-25(22(2)7-12-29(36)38-5)31(26,4)28(35)19-27(24)30/h22-27,37H,6-21H2,1-5H3/t22-,23-,24+,25-,26+,27+,30+,31-,32+/m1/s1

Standard InChI Key:  OIZCFIBXNNYRHV-ALEVKDBASA-N

Alternative Forms

1. Parent:

   

   ALA4079185

   ---

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: 530.79

Molecular Weight (Monoisotopic): 530.4084

AlogP: 4.78

#Rotatable Bonds: 7

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: 7.96

CX LogP: 4.65

CX LogD: 3.98

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: 1.43

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