Methyl 3-hydroxy-3-((3-(diethylamino)propylamino)methyl)-12-oxo-5beta-cholan-24-oate

ID: ALA4098995

Chembl Id: CHEMBL4098995

PubChem CID: 137658790

Max Phase: Preclinical

Molecular Formula: C33H58N2O4

Molecular Weight: 546.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC[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/C33H58N2O4/c1-7-35(8-2)19-9-18-34-22-33(38)17-16-31(4)24(21-33)11-12-25-27-14-13-26(23(3)10-15-30(37)39-6)32(27,5)29(36)20-28(25)31/h23-28,34,38H,7-22H2,1-6H3/t23-,24-,25+,26-,27+,28+,31+,32-,33+/m1/s1

Standard InChI Key:  DPEYZKKEFIEEBU-PYPMPMFPSA-N

Alternative Forms

1. Parent:

   

   ALA4098995

   ---

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: 546.84

Molecular Weight (Monoisotopic): 546.4397

AlogP: 5.47

#Rotatable Bonds: 12

Polar Surface Area: 78.87

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.22

CX LogP: 4.85

CX LogD: 1.64

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: 1.38

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