Methyl 12-(2-cyanothiazol-4-yl)abieta-8,11,13-trien-18-oate

ID: ALA4591378

Chembl Id: CHEMBL4591378

PubChem CID: 155568599

Max Phase: Preclinical

Molecular Formula: C25H30N2O2S

Molecular Weight: 422.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C#N)n4)c(C(C)C)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C25H30N2O2S/c1-15(2)17-11-16-7-8-21-24(3,9-6-10-25(21,4)23(28)29-5)19(16)12-18(17)20-14-30-22(13-26)27-20/h11-12,14-15,21H,6-10H2,1-5H3/t21-,24-,25-/m1/s1

Standard InChI Key:  DVKLBXJBSZKNIU-NQHRYMMQSA-N

Alternative Forms

1. Parent:

   

   ALA4591378

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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: 422.59

Molecular Weight (Monoisotopic): 422.2028

AlogP: 5.99

#Rotatable Bonds: 3

Polar Surface Area: 62.98

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: 1.11

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