(5-((((2R,4S,5R)-5-(6-(pentan-3-yl)-2-(pyridin-4-yl)pyrimidin-4-yl)quinuclidin-2-yl)methylamino)methyl)furan-2-yl)methanol

ID: ALA3416821

Chembl Id: CHEMBL3416821

PubChem CID: 45360475

Max Phase: Preclinical

Molecular Formula: C28H37N5O2

Molecular Weight: 475.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccc(CO)o2)nc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C28H37N5O2/c1-3-19(4-2)26-14-27(32-28(31-26)20-7-10-29-11-8-20)25-17-33-12-9-21(25)13-22(33)15-30-16-23-5-6-24(18-34)35-23/h5-8,10-11,14,19,21-22,25,30,34H,3-4,9,12-13,15-18H2,1-2H3/t21-,22+,25-/m0/s1

Standard InChI Key:  HJRMWQCCUBHPAX-FBLLAGFSSA-N

Alternative Forms

1. Parent:

   

   ALA3416821

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

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: 475.64

Molecular Weight (Monoisotopic): 475.2947

AlogP: 4.50

#Rotatable Bonds: 10

Polar Surface Area: 87.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.73

CX Basic pKa: 8.39

CX LogP: 3.55

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

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. 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