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

ID: ALA4589105

Chembl Id: CHEMBL4589105

PubChem CID: 155567846

Max Phase: Preclinical

Molecular Formula: C25H33NO3S

Molecular Weight: 427.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H33NO3S/c1-16(2)18-12-17-6-7-22-24(3,20(17)13-19(18)21-14-30-15-26-21)8-5-9-25(22,4)23(28)29-11-10-27/h12-16,22,27H,5-11H2,1-4H3/t22-,24-,25-/m1/s1

Standard InChI Key:  FOQLHPNPKAMHHP-QLBJFCOMSA-N

Alternative Forms

1. Parent:

   

   ALA4589105

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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: 427.61

Molecular Weight (Monoisotopic): 427.2181

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 59.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: 1.24

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