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

ID: ALA4536177

Chembl Id: CHEMBL4536177

PubChem CID: 155548491

Max Phase: Preclinical

Molecular Formula: C24H32N2O2S

Molecular Weight: 412.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H32N2O2S/c1-14(2)16-11-15-7-8-20-23(3,9-6-10-24(20,4)21(27)28-5)18(15)12-17(16)19-13-29-22(25)26-19/h11-14,20H,6-10H2,1-5H3,(H2,25,26)/t20-,23-,24-/m1/s1

Standard InChI Key:  PXRAVJLNBCUJIF-AGILITTLSA-N

Alternative Forms

1. Parent:

   

   ALA4536177

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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: 412.60

Molecular Weight (Monoisotopic): 412.2184

AlogP: 5.70

#Rotatable Bonds: 3

Polar Surface Area: 65.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: 1.13

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