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

ID: ALA4577250

Chembl Id: CHEMBL4577250

PubChem CID: 155554110

Max Phase: Preclinical

Molecular Formula: C23H30N2OS

Molecular Weight: 382.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H30N2OS/c1-14(2)16-10-15-6-7-20-22(3,8-5-9-23(20,4)21(24)26)18(15)11-17(16)19-12-27-13-25-19/h10-14,20H,5-9H2,1-4H3,(H2,24,26)/t20-,22-,23-/m1/s1

Standard InChI Key:  UTLQFEYQFMZGOF-YMPZKCBVSA-N

Alternative Forms

1. Parent:

   

   ALA4577250

   ---

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: 382.57

Molecular Weight (Monoisotopic): 382.2079

AlogP: 5.43

#Rotatable Bonds: 3

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.84

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: 0.97

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