(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-(2-methoxyethoxy)ethyl)pentanamide

ID: ALA4759021

PubChem CID: 155339365

Max Phase: Preclinical

Molecular Formula: C30H53NO5

Molecular Weight: 507.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C30H53NO5/c1-20(6-9-27(33)31-14-15-36-17-16-34-4)23-7-8-24-28-25(11-13-30(23,24)3)29(2)12-10-22(32)18-21(29)19-26(28)35-5/h20-26,28,32H,6-19H2,1-5H3,(H,31,33)/t20-,21+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1

Standard InChI Key:  CRNSIVFRAASXDS-KIBSRLPBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4759021

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 507.76

Molecular Weight (Monoisotopic): 507.3924

AlogP: 4.83

#Rotatable Bonds: 11

Polar Surface Area: 77.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 1.35

References

1. Nakhi, Ali, Wong, Henry L., Weldy, Melissa, Khoruts, Alexander, Sadowsky, Michael J., Dosa, Peter I..  (2021)  Structural modifications that increase gut restriction of bile acid derivatives,  12  (3.0): [PMID:34046622] [10.1039/d0md00425a]

Source

Source(1):

• Scientific Literature