Cholesta-3,5-dien-7-one

ID: ALA5086854

Chembl Id: CHEMBL5086854

Cas Number: 567-72-6

PubChem CID: 5283627

Max Phase: Preclinical

Molecular Formula: C27H42O

Molecular Weight: 382.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25+,26+,27-/m1/s1

Standard InChI Key:  TTXJJFWWNDJDNR-CZRUWHASSA-N

Alternative Forms

1. Parent:

   

   ALA5086854

   Cholesta-3,5-dien-7-one

Molecule Features

Natural Product: Yes

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: 382.63

Molecular Weight (Monoisotopic): 382.3236

AlogP: 7.37

#Rotatable Bonds: 5

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 2.59

References

1. Niu C, Leavitt LS, Lin Z, Paguigan ND, Sun L, Zhang J, Torres JP, Raghuraman S, Chase K, Cadeddu R, Karthikeyan M, Bortolato M, Reilly CA, Hughen RW, Light AR, Olivera BM, Schmidt EW..  (2021)  Neuroactive Type-A γ-Aminobutyric Acid Receptor Allosteric Modulator Steroids from the Hypobranchial Gland of Marine Mollusk, Conus geographus.,  64  (10.0): [PMID:33949869] [10.1021/acs.jmedchem.1c00562]

Source

Source(1):

• Scientific Literature