(1S,4S,5S)-ethyl 4-isopropyl-8-oxospiro[4.5]dec-6-ene-1-carboxylate

ID: ALA3763401

Chembl Id: CHEMBL3763401

PubChem CID: 127042638

Max Phase: Preclinical

Molecular Formula: C16H24O3

Molecular Weight: 264.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H24O3/c1-4-19-15(18)14-6-5-13(11(2)3)16(14)9-7-12(17)8-10-16/h7,9,11,13-14H,4-6,8,10H2,1-3H3/t13-,14+,16+/m0/s1

Standard InChI Key:  UAJBJTYIJULOOV-SQWLQELKSA-N

Alternative Forms

1. Parent:

   

   ALA3763401

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.36

Molecular Weight (Monoisotopic): 264.1725

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 1.92

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature