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

ID: ALA4545967

Chembl Id: CHEMBL4545967

PubChem CID: 155553268

Max Phase: Preclinical

Molecular Formula: C30H34ClNO2S

Molecular Weight: 508.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(-c5ccccc5Cl)n4)c(C(C)C)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C30H34ClNO2S/c1-18(2)21-15-19-11-12-26-29(3,13-8-14-30(26,4)28(33)34-5)23(19)16-22(21)25-17-35-27(32-25)20-9-6-7-10-24(20)31/h6-7,9-10,15-18,26H,8,11-14H2,1-5H3/t26-,29-,30-/m1/s1

Standard InChI Key:  XHSKQVINRJKGNY-KXTWMDTESA-N

Alternative Forms

1. Parent:

   

   ALA4545967

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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: 508.13

Molecular Weight (Monoisotopic): 507.1999

AlogP: 8.44

#Rotatable Bonds: 4

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.37

CX LogP: 9.22

CX LogD: 9.22

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: 0.55

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