N1-(4-(6-methoxyquinolin-8-ylamino)pentyl)-N4-(3-(trifluoromethyl)phenyl)fumaramide

ID: ALA4449670

Chembl Id: CHEMBL4449670

PubChem CID: 155520533

Max Phase: Preclinical

Molecular Formula: C26H27F3N4O3

Molecular Weight: 500.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCNC(=O)/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1

Standard InChI:  InChI=1S/C26H27F3N4O3/c1-17(32-22-16-21(36-2)14-18-7-5-13-31-25(18)22)6-4-12-30-23(34)10-11-24(35)33-20-9-3-8-19(15-20)26(27,28)29/h3,5,7-11,13-17,32H,4,6,12H2,1-2H3,(H,30,34)(H,33,35)/b11-10+

Standard InChI Key:  SYOWRQBLJMMMCP-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA4449670

   ---

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: 500.52

Molecular Weight (Monoisotopic): 500.2035

AlogP: 5.15

#Rotatable Bonds: 10

Polar Surface Area: 92.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.06

References

1. Zorc B, Perković I, Pavić K, Rajić Z, Beus M..  (2019)  Primaquine derivatives: Modifications of the terminal amino group.,  182  [PMID:31472472] [10.1016/j.ejmech.2019.111640]

2. Beus M,Savijoki K,Patel JZ,Yli-Kauhaluoma J,Fallarero A,Zorc B.  (2020)  Chloroquine fumardiamides as novel quorum sensing inhibitors.,  30  (16): [PMID:32631537] [10.1016/j.bmcl.2020.127336]

Source

Source(1):

• Scientific Literature