Methyl 3-alpha-hydroxy-12-oxo-5beta-cholan-24-oate

ID: ALA4074541

Chembl Id: CHEMBL4074541

PubChem CID: 13847077

Max Phase: Preclinical

Molecular Formula: C25H40O4

Molecular Weight: 404.59

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

Standard InChI:  InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1

Standard InChI Key:  BNXKKGNFJUFIND-BXVWHTCBSA-N

Alternative Forms

1. Parent:

   

   ALA4074541

   Methyl 3alpha-hydroxy-12-oxo-5beta-cholan-24-oate (11,11-D2)

Molecule Features

Natural Product: Yes

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: 404.59

Molecular Weight (Monoisotopic): 404.2927

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 2.42

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