Epiandrosterone (S)-2-hydroxy-3-morpholinopropyl ether

ID: ALA4635951

PubChem CID: 156014673

Max Phase: Preclinical

Molecular Formula: C26H43NO4

Molecular Weight: 433.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](OC[C@@H](O)CN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C26H43NO4/c1-25-9-7-20(31-17-19(28)16-27-11-13-30-14-12-27)15-18(25)3-4-21-22-5-6-24(29)26(22,2)10-8-23(21)25/h18-23,28H,3-17H2,1-2H3/t18-,19-,20-,21-,22-,23-,25-,26-/m0/s1

Standard InChI Key:  JZEOYFRYJIKIKB-SSHVMUOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4635951

   ---

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: 433.63

Molecular Weight (Monoisotopic): 433.3192

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.88

CX LogP: 3.58

CX LogD: 3.46

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.72

Np Likeness Score: 1.10

References

1. Fredo Naciuk F, do Nascimento Faria J, Gonçalves Eufrásio A, Torres Cordeiro A, Bruder M..  (2020)  Development of Selective Steroid Inhibitors for the Glucose-6-phosphate Dehydrogenase from Trypanosoma cruzi.,  11  (6): [PMID:32551008] [10.1021/acsmedchemlett.0c00106]

Source

Source(1):

• Scientific Literature