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

ID: ALA4579113

Chembl Id: CHEMBL4579113

PubChem CID: 155565154

Max Phase: Preclinical

Molecular Formula: C23H32N2OS

Molecular Weight: 384.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H32N2OS/c1-14(2)16-10-15-6-7-20-22(3,13-26)8-5-9-23(20,4)18(15)11-17(16)19-12-27-21(24)25-19/h10-12,14,20,26H,5-9,13H2,1-4H3,(H2,24,25)/t20-,22-,23+/m0/s1

Standard InChI Key:  CVSFYMIJMQUBAN-ACIOBRDBSA-N

Alternative Forms

1. Parent:

   

   ALA4579113

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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: 384.59

Molecular Weight (Monoisotopic): 384.2235

AlogP: 5.52

#Rotatable Bonds: 3

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 1.25

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