((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-((4-fluorobenzoyl)oxy)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine

ID: ALA5276478

Max Phase: Preclinical

Molecular Formula: C33H46FNO6

Molecular Weight: 571.73

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4ccc(F)cc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C33H46FNO6/c1-19(4-11-28(37)35-18-29(38)39)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)16-21(32)17-27(30)41-31(40)20-5-7-22(34)8-6-20/h5-8,19,21,23-27,30,36H,4,9-18H2,1-3H3,(H,35,37)(H,38,39)/t19-,21+,23-,24-,25+,26+,27+,30+,32+,33-/m1/s1

Standard InChI Key:  PXYKVZQMEAUZRC-SHABMYLESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276478

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 571.73

Molecular Weight (Monoisotopic): 571.3309

AlogP: 5.60

#Rotatable Bonds: 8

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.77

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: 1.28

References

1. Singla P, Salunke DB..  (2020)  Recent advances in steroid amino acid conjugates: Old scaffolds with new dimensions.,  187  [PMID:31830636] [10.1016/j.ejmech.2019.111909]

Source

Source(1):

• Scientific Literature