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

ID: ALA5074131

Cas Number: 1326239-56-8

PubChem CID: 102045424

Max Phase: Preclinical

Molecular Formula: C29H28F6N4O2

Molecular Weight: 578.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H28F6N4O2/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(41-2)14-23(22)24)38-27(40)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,(H2,37,38,40)/t16?,17?,25?,26-/m1/s1

Standard InChI Key:  QGLQHRHYJCQTQI-COIZRTFASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5074131

   1-[(R)-(6-Methoxy-4-quinolinyl)(5-vinylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

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: 578.56

Molecular Weight (Monoisotopic): 578.2116

AlogP: 7.04

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.02

CX Basic pKa: 8.45

CX LogP: 5.89

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.45

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