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

ID: ALA5193684

Chembl Id: CHEMBL5193684

PubChem CID: 168287453

Max Phase: Preclinical

Molecular Formula: C32H32F6N4O

Molecular Weight: 602.62

Names and Identifiers

Canonical SMILES:  O[C@H](CNCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

Standard InChI:  InChI=1S/C32H32F6N4O/c33-31(34,35)26-13-7-12-24-25(20-28(32(36,37)38)40-29(24)26)27(43)21-39-14-15-41-16-18-42(19-17-41)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20,27,30,39,43H,14-19,21H2/t27-/m1/s1

Standard InChI Key:  VRTKZXLZFHJCTQ-HHHXNRCGSA-N

Alternative Forms

1. Parent:

   

   ALA5193684

   ---

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: 602.62

Molecular Weight (Monoisotopic): 602.2480

AlogP: 6.30

#Rotatable Bonds: 9

Polar Surface Area: 51.63

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.13

CX LogP: 6.57

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -0.93

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