Ethyl (1S,4S)-4-isopropyl-8-methylenespiro[4.5]decane-1-carboxylate

ID: ALA3765682

Chembl Id: CHEMBL3765682

PubChem CID: 127026799

Max Phase: Preclinical

Molecular Formula: C17H26O2

Molecular Weight: 262.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C=C[C@]2(CC1)[C@@H](C(=O)OCC)CC[C@H]2C(C)C

Standard InChI:  InChI=1S/C17H26O2/c1-5-19-16(18)15-7-6-14(12(2)3)17(15)10-8-13(4)9-11-17/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t14-,15+,17+/m0/s1

Standard InChI Key:  OMQSCFTXPUGLLU-ZMSDIMECSA-N

Alternative Forms

1. Parent:

   

   ALA3765682

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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: 262.39

Molecular Weight (Monoisotopic): 262.1933

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: 2.14

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