Methyl 12-[2-(ethoxycarbonyl)thiazol-4-yl]abieta-8,11,13-trien-18-oate

ID: ALA4521943

Chembl Id: CHEMBL4521943

PubChem CID: 155542873

Max Phase: Preclinical

Molecular Formula: C27H35NO4S

Molecular Weight: 469.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]32C)cs1

Standard InChI:  InChI=1S/C27H35NO4S/c1-7-32-24(29)23-28-21(15-33-23)19-14-20-17(13-18(19)16(2)3)9-10-22-26(20,4)11-8-12-27(22,5)25(30)31-6/h13-16,22H,7-12H2,1-6H3/t22-,26-,27-/m1/s1

Standard InChI Key:  MGQMPZMTELXBBZ-GDKKVTFASA-N

Alternative Forms

1. Parent:

   

   ALA4521943

   ---

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: 469.65

Molecular Weight (Monoisotopic): 469.2287

AlogP: 6.29

#Rotatable Bonds: 5

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.12

CX LogD: 7.12

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: 0.81

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