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

ID: ALA5287944

Max Phase: Preclinical

Molecular Formula: C32H46N2O6

Molecular Weight: 554.73

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C32H46N2O6/c1-19(6-9-27(36)34-18-28(37)38)23-7-8-24-29-25(11-13-32(23,24)3)31(2)12-10-22(15-21(31)16-26(29)35)40-30(39)20-5-4-14-33-17-20/h4-5,14,17,19,21-26,29,35H,6-13,15-16,18H2,1-3H3,(H,34,36)(H,37,38)/t19-,21+,22-,23-,24+,25+,26-,29+,31+,32-/m1/s1

Standard InChI Key:  HTNUHMZETOXFDL-FAQAHJPFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287944

   ---

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: 554.73

Molecular Weight (Monoisotopic): 554.3356

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 125.82

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.89

CX Basic pKa: 3.13

CX LogP: 3.40

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: 1.35

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