4-Pregnene-17a-ol-3,20-dione

ID: ALA1908078

PubChem CID: 11695384

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15?,16-,17-,18+,19+,20+/m1/s1

Standard InChI Key:  GTFUITFQDGVJSK-ULCNYCTPSA-N

Molfile:  

     RDKit          2D

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   -4.7418   -2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3129   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0274   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8138   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -2.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -2.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
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  8 23  1  1
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  6 26  2  0
M  END

Associated Targets(Human)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 316.44Molecular Weight (Monoisotopic): 316.2038AlogP: 3.45#Rotatable Bonds: 1
Polar Surface Area: 54.37Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.70CX Basic pKa: CX LogP: 3.10CX LogD: 3.10
Aromatic Rings: Heavy Atoms: 23QED Weighted: 0.81Np Likeness Score: 2.10

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source