N1-(7-chloroquinolin-4-yl)-N3-(3-(1-phenylvinyl)-1,2,5-trioxaspiro[5.5]undecan-9-yl)propane-1,3-diamine

ID: ALA5283296

Chembl Id: CHEMBL5283296

Max Phase: Preclinical

Molecular Formula: C28H32ClN3O3

Molecular Weight: 494.04

Names and Identifiers

Canonical SMILES:  C=C(c1ccccc1)C1COC2(CCC(NCCCNc3ccnc4cc(Cl)ccc34)CC2)OO1

Standard InChI:  InChI=1S/C28H32ClN3O3/c1-20(21-6-3-2-4-7-21)27-19-33-28(35-34-27)13-10-23(11-14-28)30-15-5-16-31-25-12-17-32-26-18-22(29)8-9-24(25)26/h2-4,6-9,12,17-18,23,27,30H,1,5,10-11,13-16,19H2,(H,31,32)

Standard InChI Key:  RSQKFGXEDXAXDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283296

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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: 494.04

Molecular Weight (Monoisotopic): 493.2132

AlogP: 5.98

#Rotatable Bonds: 8

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: 10.60

CX LogP: 5.27

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.18

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