((2R,4S,5R)-5-(6-(pentan-3-yl)-2-(pyridin-4-yl)pyrimidin-4-yl)quinuclidin-2-yl)methanamine

ID: ALA3416823

Chembl Id: CHEMBL3416823

PubChem CID: 45360432

Max Phase: Preclinical

Molecular Formula: C22H31N5

Molecular Weight: 365.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CN)nc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C22H31N5/c1-3-15(4-2)20-12-21(26-22(25-20)16-5-8-24-9-6-16)19-14-27-10-7-17(19)11-18(27)13-23/h5-6,8-9,12,15,17-19H,3-4,7,10-11,13-14,23H2,1-2H3/t17-,18+,19-/m0/s1

Standard InChI Key:  DHSUFIFRCXENTO-OTWHNJEPSA-N

Alternative Forms

1. Parent:

   

   ALA3416823

   [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.53

Molecular Weight (Monoisotopic): 365.2579

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 67.93

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 3.26

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -0.63

References

1. Li X, Ma S..  (2015)  Advances in the discovery of novel antimicrobials targeting the assembly of bacterial cell division protein FtsZ.,  95  [PMID:25791674] [10.1016/j.ejmech.2015.03.026]

2. Haranahalli K, Tong S, Ojima I..  (2016)  Recent advances in the discovery and development of antibacterial agents targeting the cell-division protein FtsZ.,  24  (24): [PMID:27189886] [10.1016/j.bmc.2016.05.003]

3. Hurley KA, Santos TM, Nepomuceno GM, Huynh V, Shaw JT, Weibel DB..  (2016)  Targeting the Bacterial Division Protein FtsZ.,  59  (15): [PMID:26756351] [10.1021/acs.jmedchem.5b01098]

4. Buroni S, Makarov V, Scoffone VC, Trespidi G, Riccardi G, Chiarelli LR..  (2020)  The cell division protein FtsZ as a cellular target to hit cystic fibrosis pathogens.,  190  [PMID:32066012] [10.1016/j.ejmech.2020.112132]

Source

Source(1):

• Scientific Literature