(R)-17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

ID: ALA635

Chembl Id: CHEMBL635

Cas Number: 53-03-2

PubChem CID: 5865

Product Number: P121761

Max Phase: Approved

First Approval: 1955

Molecular Formula: C21H26O5

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3en3hg4wsw | Decortin | Dehydrocortisone | Metacortandracin | Prednisone | Prednisone anhydrous | Supercortil | NSC-10023 | prednisone|53-03-2|Dehydrocortisone|Decortin|Deltasone|Supercortil|Meticorten|Orasone|Metacortandracin|Dacortin|Encorton|Paracort|1,2-Dehydrocortisone|Ancortone|Decortancyl|Decortisyl|Deltacortisone|Deltacortone|Prednilonga|Prednison|Rectodelt|Servisone|Sterapred|Ultracorten|Colisone|Deltison|Lodotra|Cortan|Liquid Pred|Prednicen-M|Delta-Dome|Di-Adreson|Ultracortene|BicortonShow More⌵

Trade Names(17): Cortan | Cortancyl | Decortisyl | Delta-dome | Deltasone | Fernisone | Liquid pred | Lodotra | Meticorten | Orasone | Paracort | Prednicen-m | Prednisone | Prednisone intensol | Rayos | Servisone | Sterapred

Canonical SMILES:  C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO

Standard InChI:  InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

Standard InChI Key:  XOFYZVNMUHMLCC-ZPOLXVRWSA-N

Alternative Forms

1. Parent:

   

   ALA635

   PREDNISONE

Molecule Features

Natural Product: Yes

Oral: Yes

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: Yes

Calculated Properties

Molecular Weight: 358.43

Molecular Weight (Monoisotopic): 358.1780

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 91.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa:

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: 2.27

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Source

Source(12):

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• Clinical Candidates
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