(S)-2-((2-(Benzhydrylamino)ethyl)amino)-1-(2,8-bis(trifluoromethyl)quinolin-4-yl)ethan-1-ol

ID: ALA5172366

Chembl Id: CHEMBL5172366

PubChem CID: 168270194

Max Phase: Preclinical

Molecular Formula: C28H25F6N3O

Molecular Weight: 533.52

Names and Identifiers

Canonical SMILES:  O[C@H](CNCCNC(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

Standard InChI:  InChI=1S/C28H25F6N3O/c29-27(30,31)22-13-7-12-20-21(16-24(28(32,33)34)37-26(20)22)23(38)17-35-14-15-36-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16,23,25,35-36,38H,14-15,17H2/t23-/m1/s1

Standard InChI Key:  PWYZZEIAJSLGBJ-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA5172366

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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: 533.52

Molecular Weight (Monoisotopic): 533.1902

AlogP: 6.27

#Rotatable Bonds: 9

Polar Surface Area: 57.18

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.77

CX LogP: 6.34

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.62

References

1. Dassonville-Klimpt A, Schneider J, Damiani C, Tisnerat C, Cohen A, Azas N, Marchivie M, Guillon J, Mullié C, Agnamey P, Totet A, Dormoi J, Taudon N, Pradines B, Sonnet P..  (2022)  Design, synthesis, and characterization of novel aminoalcohol quinolines with strong in vitro antimalarial activity.,  228  [PMID:34782182] [10.1016/j.ejmech.2021.113981]

Source

Source(1):

• Scientific Literature