N1-(7-chloroquinolin-4-yl)-N4-(4-(6,6-dimethyl-1,2,4-trioxan-3-yl)cyclohexyl)cyclohexane-1,4-diamine Dicitric acid

ID: ALA5274518

Chembl Id: CHEMBL5274518

Max Phase: Preclinical

Molecular Formula: C26H36ClN3O3

Molecular Weight: 474.05

Names and Identifiers

Canonical SMILES:  CC1(C)COC(C2CCC(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)CC2)OO1

Standard InChI:  InChI=1S/C26H36ClN3O3/c1-26(2)16-31-25(32-33-26)17-3-6-19(7-4-17)29-20-8-10-21(11-9-20)30-23-13-14-28-24-15-18(27)5-12-22(23)24/h5,12-15,17,19-21,25,29H,3-4,6-11,16H2,1-2H3,(H,28,30)

Standard InChI Key:  GAFIVXJSUBCRLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274518

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.05

Molecular Weight (Monoisotopic): 473.2445

AlogP: 5.84

#Rotatable Bonds: 5

Polar Surface Area: 64.64

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.11

CX LogP: 5.19

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.04

References

1. Sharma B, Singh P, Singh AK, Awasthi SK..  (2021)  Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores.,  219  [PMID:33989911] [10.1016/j.ejmech.2021.113408]

Source

Source(1):

• Scientific Literature