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

ID: ALA3416822

Chembl Id: CHEMBL3416822

PubChem CID: 45360437

Max Phase: Preclinical

Molecular Formula: C27H35N5O

Molecular Weight: 445.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccco2)nc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C27H35N5O/c1-3-19(4-2)25-15-26(31-27(30-25)20-7-10-28-11-8-20)24-18-32-12-9-21(24)14-22(32)16-29-17-23-6-5-13-33-23/h5-8,10-11,13,15,19,21-22,24,29H,3-4,9,12,14,16-18H2,1-2H3/t21-,22+,24-/m0/s1

Standard InChI Key:  MAGGUFQJITXTJX-ZDXQCDESSA-N

Alternative Forms

1. Parent:

   

   ALA3416822

   N-(furan-2-ylmethyl)-1-[(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: 445.61

Molecular Weight (Monoisotopic): 445.2842

AlogP: 5.00

#Rotatable Bonds: 9

Polar Surface Area: 67.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.43

CX LogP: 4.44

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.01

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