12-(Thiazol-4-yl)abieta-8,11,13-trien-18-ol

ID: ALA4468340

Chembl Id: CHEMBL4468340

PubChem CID: 155532936

Max Phase: Preclinical

Molecular Formula: C23H31NOS

Molecular Weight: 369.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(cc1-c1cscn1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2

Standard InChI:  InChI=1S/C23H31NOS/c1-15(2)17-10-16-6-7-21-22(3,13-25)8-5-9-23(21,4)19(16)11-18(17)20-12-26-14-24-20/h10-12,14-15,21,25H,5-9,13H2,1-4H3/t21-,22-,23+/m0/s1

Standard InChI Key:  LONVXDXZKFLKAN-RJGXRXQPSA-N

Alternative Forms

1. Parent:

   

   ALA4468340

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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: 369.57

Molecular Weight (Monoisotopic): 369.2126

AlogP: 5.94

#Rotatable Bonds: 3

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: 1.33

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