Methyl 3-hydroxy-3-((2-(dimethylamino)ethylamino)methyl)-12-oxo-5beta-cholan-24-oate

ID: ALA4093748

Chembl Id: CHEMBL4093748

PubChem CID: 137653521

Max Phase: Preclinical

Molecular Formula: C30H52N2O4

Molecular Weight: 504.76

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)(CNCCN(C)C)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

Standard InChI:  InChI=1S/C30H52N2O4/c1-20(7-12-27(34)36-6)23-10-11-24-22-9-8-21-18-30(35,19-31-15-16-32(4)5)14-13-28(21,2)25(22)17-26(33)29(23,24)3/h20-25,31,35H,7-19H2,1-6H3/t20-,21-,22+,23-,24+,25+,28+,29-,30+/m1/s1

Standard InChI Key:  CAKCRECTTBTROY-RYBDANFZSA-N

Alternative Forms

1. Parent:

   

   ALA4093748

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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: 504.76

Molecular Weight (Monoisotopic): 504.3927

AlogP: 4.30

#Rotatable Bonds: 9

Polar Surface Area: 78.87

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.72

CX LogP: 4.08

CX LogD: 1.78

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 1.61

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