4-(5-(4-fluorocyclohexyloxy)-6-methoxy-2-methylquinolin-8-ylamino)pentan-1-aminium

ID: ALA4460189

Chembl Id: CHEMBL4460189

PubChem CID: 155527720

Max Phase: Preclinical

Molecular Formula: C22H32FN3O2

Molecular Weight: 389.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nc(C)ccc2c1OC1CCC(F)CC1

Standard InChI:  InChI=1S/C22H32FN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6,11,13-14,16-17,25H,4-5,7-10,12,24H2,1-3H3

Standard InChI Key:  HNKIZYDONZIZSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460189

   ---

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: 389.52

Molecular Weight (Monoisotopic): 389.2479

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 69.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 2.92

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 0.04

References

1. Rasaeifar B, Lupala CS, Gomez-Gutierrez P, Perez JJ..  (2019)  Molecular features characterizing non-peptide selectivity to the human B1 and B2 bradykinin receptors.,  29  (1): [PMID:30466897] [10.1016/j.bmcl.2018.11.026]

Source

Source(1):

• Scientific Literature