methyl 3beta-oxirane-12-oxo-5beta-cholan-24-oate

ID: ALA4078106

Chembl Id: CHEMBL4078106

PubChem CID: 137649351

Max Phase: Preclinical

Molecular Formula: C26H40O4

Molecular Weight: 416.60

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@@]5(CC[C@]4(C)[C@H]3CC(=O)[C@]12C)CO5

Standard InChI:  InChI=1S/C26H40O4/c1-16(5-10-23(28)29-4)19-8-9-20-18-7-6-17-14-26(15-30-26)12-11-24(17,2)21(18)13-22(27)25(19,20)3/h16-21H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,24+,25-,26+/m1/s1

Standard InChI Key:  HIHBGOHXFVXXGF-FVBMRFPWSA-N

Alternative Forms

1. Parent:

   

   ALA4078106

   ---

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: 416.60

Molecular Weight (Monoisotopic): 416.2927

AlogP: 5.18

#Rotatable Bonds: 4

Polar Surface Area: 55.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: 2.24

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