(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

ID: ALA4794685

PubChem CID: 162673306

Max Phase: Preclinical

Molecular Formula: C31H45NO4

Molecular Weight: 495.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C31H45NO4/c1-20(9-14-28(33)34)25-12-13-26-24-11-10-21-19-23(36-29(35)32-22-7-5-4-6-8-22)15-17-30(21,2)27(24)16-18-31(25,26)3/h4-8,20-21,23-27H,9-19H2,1-3H3,(H,32,35)(H,33,34)/t20-,21-,23-,24+,25-,26+,27+,30+,31-/m1/s1

Standard InChI Key:  HDNOGTDKGLRKRH-GOBNXBNUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794685

   ---

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: 495.70

Molecular Weight (Monoisotopic): 495.3349

AlogP: 7.76

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.79

CX Basic pKa: ┄

CX LogP: 7.37

CX LogD: 4.81

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: 1.32

References

1. Incerti M,Russo S,Corrado M,Giorgio C,Ballabeni V,Chiodelli P,Rusnati M,Scalvini L,Callegari D,Castelli R,Vacondio F,Ferlenghi F,Tognolini M,Lodola A.  (2020)  Optimization of EphA2 antagonists based on a lithocholic acid core led to the identification of UniPR505, a new 3α-carbamoyloxy derivative with antiangiogenetic properties.,  189  [PMID:32000051] [10.1016/j.ejmech.2020.112083]

Source

Source(1):

• Scientific Literature