Calusterone

ID: ALA455706

Chembl Id: CHEMBL455706

Cas Number: 17021-26-0

PubChem CID: 28204

Max Phase: Phase

Molecular Formula: C21H32O2

Molecular Weight: 316.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dimethyltestosterone | Methosarb | NSC-88536 | U-22,550 | U-22550 | CALUSTERONE|Methosarb|Dimethyltestosterone|17021-26-0|7-beta,17-Dimethyltestosterone|Calusterona|Calusteronum|7beta,17alpha-Dimethyltestosterone|7beta,17-Dimethyltestosterone|NSC-88536|7-beta,17-alpha-Dimethyl testosterone|17-beta-Hydroxy-7-beta,17-alpha-dimethylandrost-4-ene-3-one|U-22,550|17beta-Hydroxy-7beta,17-dimethylandrost-4-en-3-one|17beta-Hydroxy-7beta,17alpha-dimethylandrost-4-ene-3-one|U 22550|Calusteron|U-22550|0678GShow More⌵

Canonical SMILES:  C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12

Standard InChI:  InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1

Standard InChI Key:  IVFYLRMMHVYGJH-PVPPCFLZSA-N

Alternative Forms

1. Parent:

   

   ALA455706

   CALUSTERONE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.49

Molecular Weight (Monoisotopic): 316.2402

AlogP: 4.52

#Rotatable Bonds: ┄

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: 2.33

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. Chiu WH, Wolff ME..  (1979)  Syntheses and biological activities of 7 beta-methyl steroids.,  22  (10): [PMID:513073] [10.1021/jm00196a020]

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names