Sterol E

ID: ALA5194358

Chembl Id: CHEMBL5194358

PubChem CID: 168286657

Max Phase: Preclinical

Molecular Formula: C29H44N2O2

Molecular Weight: 452.68

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)N(C#N)O3

Standard InChI:  InChI=1S/C29H44N2O2/c1-19(2)20(3)7-8-21(4)23-9-10-24-26(23,5)13-12-25-27(6)14-11-22(32)17-28(27)15-16-29(24,25)33-31(28)18-30/h7-8,15-16,19-25,32H,9-14,17H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

Standard InChI Key:  UEUZLBAZZXUYRW-HXRSHTGWSA-N

Alternative Forms

1. Parent:

   

   ALA5194358

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.68

Molecular Weight (Monoisotopic): 452.3403

AlogP: 6.24

#Rotatable Bonds: 4

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: 2.31

References

1. Guo H, Daniel JM, Seibel E, Burkhardt I, Conlon BH, Görls H, Vassão DG, Dickschat JS, Poulsen M, Beemelmanns C..  (2022)  Insights into the Metabolomic Capacity of Podaxis and Isolation of Podaxisterols A-D, Ergosterol Derivatives Carrying Nitrosyl Cyanide-Derived Modifications.,  85  (9.0): [PMID:36040034] [10.1021/acs.jnatprod.2c00380]

Source

Source(1):

• Scientific Literature