1-(3,5-bis(trifluoromethyl)phenyl)-3-((1S)-(6-methoxyquinolin-4-yl)(8-vinylquinuclidin-2-yl)methyl)thiourea

ID: ALA5070688

PubChem CID: 59806289

Max Phase: Preclinical

Molecular Formula: C29H28F6N4OS

Molecular Weight: 594.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC1CN2CCC1CC2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16?,17?,25?,26-/m0/s1

Standard InChI Key:  IQMKPBFOEWWDIQ-STGLZICKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5070688

   1-[(S)-(6-Methoxy-4-quinolinyl)(5-ethenylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

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: 594.63

Molecular Weight (Monoisotopic): 594.1888

AlogP: 7.21

#Rotatable Bonds: 6

Polar Surface Area: 49.42

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 8.53

CX LogP: 6.78

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.47

References

1. Jin PR, Ta YN, Chen IT, Yu YN, Hsieh HT, Nguyen VT, Hsieh SY, Hsia T, Liu H, Hsu CW, Han JL, Chen Y..  (2021)  Cinchona Alkaloid-Inspired Urea-Containing Autophagy Inhibitor Shows Single-Agent Anticancer Efficacy.,  64  (19.0): [PMID:34558909] [10.1021/acs.jmedchem.1c01036]

Source

Source(1):

• Scientific Literature