3,4,5-trimethoxy-N-[(exo)-9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

ID: ALA4637126

Chembl Id: CHEMBL4637126

PubChem CID: 156012542

Max Phase: Preclinical

Molecular Formula: C27H30F3N3O4S

Molecular Weight: 549.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H30F3N3O4S/c1-35-20-10-15(11-21(36-2)25(20)37-3)26(34)31-16-12-17-6-4-7-18(13-16)33(17)14-23-32-24-19(27(28,29)30)8-5-9-22(24)38-23/h5,8-11,16-18H,4,6-7,12-14H2,1-3H3,(H,31,34)/t16-,17-,18+

Standard InChI Key:  OZAGNFAFPKLYFB-NNZMDNLPSA-N

Alternative Forms

1. Parent:

   

   ALA4637126

   ---

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: 549.62

Molecular Weight (Monoisotopic): 549.1909

AlogP: 5.66

#Rotatable Bonds: 7

Polar Surface Area: 72.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 4.39

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.08

References

1. Peddibhotla S, Hershberger PM, Jason Kirby R, Sugarman E, Maloney PR, Hampton Sessions E, Divlianska D, Morfa CJ, Terry D, Pinkerton AB, Smith LH, Malany S..  (2020)  Discovery of small molecule antagonists of chemokine receptor CXCR6 that arrest tumor growth in SK-HEP-1 mouse xenografts as a model of hepatocellular carcinoma.,  30  (4): [PMID:31882297] [10.1016/j.bmcl.2019.126899]

Source

Source(1):

• Scientific Literature