12-(2-Aminothiazol-4-yl)abieta-8,11,13-trien-18-amide

ID: ALA4483417

Chembl Id: CHEMBL4483417

PubChem CID: 155540759

Max Phase: Preclinical

Molecular Formula: C23H31N3OS

Molecular Weight: 397.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(cc1-c1csc(N)n1)[C@@]1(C)CCC[C@@](C)(C(N)=O)[C@@H]1CC2

Standard InChI:  InChI=1S/C23H31N3OS/c1-13(2)15-10-14-6-7-19-22(3,8-5-9-23(19,4)20(24)27)17(14)11-16(15)18-12-28-21(25)26-18/h10-13,19H,5-9H2,1-4H3,(H2,24,27)(H2,25,26)/t19-,22-,23-/m1/s1

Standard InChI Key:  KKXVBCCYBXGZHW-UEVCKROQSA-N

Alternative Forms

1. Parent:

   

   ALA4483417

   ---

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: 397.59

Molecular Weight (Monoisotopic): 397.2188

AlogP: 5.01

#Rotatable Bonds: 3

Polar Surface Area: 82.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: 0.90

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