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

ID: ALA4450218

Chembl Id: CHEMBL4450218

PubChem CID: 155521194

Max Phase: Preclinical

Molecular Formula: C24H31NO2S

Molecular Weight: 397.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4cscn4)c(C(C)C)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C24H31NO2S/c1-15(2)17-11-16-7-8-21-23(3,9-6-10-24(21,4)22(26)27-5)19(16)12-18(17)20-13-28-14-25-20/h11-15,21H,6-10H2,1-5H3/t21-,23-,24-/m1/s1

Standard InChI Key:  VBDVCISDBITZTJ-GMKZXUHWSA-N

Alternative Forms

1. Parent:

   

   ALA4450218

   ---

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: 397.58

Molecular Weight (Monoisotopic): 397.2076

AlogP: 6.12

#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: 1.83

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: 1.21

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