trans-8-(2-((3S,4S)-3-Fluoropiperidin-4-yl)-7-(trifluoromethyl)-2H-indazol-5-yl)-2,3-dihydroindolizin-5(1H)-one

ID: ALA4641633

Chembl Id: CHEMBL4641633

PubChem CID: 156017360

Max Phase: Preclinical

Molecular Formula: C21H20F4N4O

Molecular Weight: 420.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2

Standard InChI:  InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1

Standard InChI Key:  WLDNDKUPNXWOSV-WMZOPIPTSA-N

Alternative Forms

1. Parent:

   

   ALA4641633

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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: 420.41

Molecular Weight (Monoisotopic): 420.1573

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 51.85

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.55

CX LogP: 2.53

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.58

References

1. Knoepfel T, Nimsgern P, Jacquier S, Bourrel M, Vangrevelinghe E, Glatthar R, Behnke D, Alper PB, Michellys PY, Deane J, Junt T, Zipfel G, Limonta S, Hawtin S, Andre C, Boulay T, Loetscher P, Faller M, Blank J, Feifel R, Betschart C..  (2020)  Target-Based Identification and Optimization of 5-Indazol-5-yl Pyridones as Toll-like Receptor 7 and 8 Antagonists Using a Biochemical TLR8 Antagonist Competition Assay.,  63  (15): [PMID:32786235] [10.1021/acs.jmedchem.0c00130]

Source

Source(1):

• Scientific Literature