16alpha-Bromoepiandrosterone isobutyrate

ID: ALA4633426

PubChem CID: 156010978

Max Phase: Preclinical

Molecular Formula: C23H35BrO3

Molecular Weight: 439.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]32)C1

Standard InChI:  InChI=1S/C23H35BrO3/c1-13(2)21(26)27-15-7-9-22(3)14(11-15)5-6-16-17(22)8-10-23(4)18(16)12-19(24)20(23)25/h13-19H,5-12H2,1-4H3/t14-,15-,16+,17-,18-,19+,22-,23-/m0/s1

Standard InChI Key:  USMTZMDOIACZQT-QGPRHCATSA-N

Molfile:  

 
     RDKit          2D

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    7.1101  -20.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798  -20.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821  -18.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273  -19.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595  -22.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599  -23.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457  -23.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746  -23.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751  -24.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889  -23.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267  -20.3742    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 11 21  1  1
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 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 16 31  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4633426

   ---

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: 439.43

Molecular Weight (Monoisotopic): 438.1770

AlogP: 5.54

#Rotatable Bonds: 2

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: 2.07

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