Methyl 12-(2-methylthiazol-4-yl)abieta-8,11,13-trien-18-oate

ID: ALA4585683

Chembl Id: CHEMBL4585683

PubChem CID: 155566759

Max Phase: Preclinical

Molecular Formula: C25H33NO2S

Molecular Weight: 411.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C)n4)c(C(C)C)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C25H33NO2S/c1-15(2)18-12-17-8-9-22-24(4,10-7-11-25(22,5)23(27)28-6)20(17)13-19(18)21-14-29-16(3)26-21/h12-15,22H,7-11H2,1-6H3/t22-,24-,25-/m1/s1

Standard InChI Key:  CVFGJZXQYUFPOH-QLBJFCOMSA-N

Alternative Forms

1. Parent:

   

   ALA4585683

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Molecule Features

Natural Product: No

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: 411.61

Molecular Weight (Monoisotopic): 411.2232

AlogP: 6.43

#Rotatable Bonds: 3

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: 1.09

References

1. Ahonen TJ, Savinainen JR, Yli-Kauhaluoma J, Kalso E, Laitinen JT, Moreira VM..  (2018)  Discovery of 12-Thiazole Abietanes as Selective Inhibitors of the Human Metabolic Serine Hydrolase hABHD16A.,  9  (12): [PMID:30613338] [10.1021/acsmedchemlett.8b00442]

Source

Source(1):

• Scientific Literature