(2S,3S)-3-((2-(5,7-Difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl)amino)bicyclo [2.2.2]octane-2-carboxylic Acid

ID: ALA4575293

Chembl Id: CHEMBL4575293

PubChem CID: 130303748

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O2

Molecular Weight: 416.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F

Standard InChI:  InChI=1S/C21H19F3N4O2/c22-11-5-12-13(7-25-18(12)14(23)6-11)19-26-8-15(24)20(28-19)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-10,16-17,25H,1-4H2,(H,29,30)(H,26,27,28)/t9?,10?,16-,17-/m0/s1

Standard InChI Key:  VUDRHJAHWHEUHN-WRQLEZRVSA-N

Alternative Forms

1. Parent:

   

   ALA4575293

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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: 416.40

Molecular Weight (Monoisotopic): 416.1460

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 90.90

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.22

CX Basic pKa: 2.71

CX LogP: 4.25

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -0.51

References

1. McGowan DC, Balemans W, Embrechts W, Motte M, Keown JR, Buyck C, Corbera J, Funes M, Moreno L, Cooymans L, Tahri A, Eymard J, Stoops B, Strijbos R, Van den Berg J, Fodor E, Grimes JM, Koul A, Jonckers THM, Raboisson P, Guillemont J..  (2019)  Design, Synthesis, and Biological Evaluation of Novel Indoles Targeting the Influenza PB2 Cap Binding Region.,  62  (21): [PMID:31647875] [10.1021/acs.jmedchem.9b01091]

Source

Source(1):

• Scientific Literature