1-(3,5-dimethylphenyl)-3-((1S)-(6-methoxyquinolin-4-yl)((2S)-8-vinylquinuclidin-2-yl)methyl)urea

ID: ALA5079763

PubChem CID: 166628510

Max Phase: Preclinical

Molecular Formula: C29H34N4O2

Molecular Weight: 470.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C29H34N4O2/c1-5-20-17-33-11-9-21(20)15-27(33)28(32-29(34)31-22-13-18(2)12-19(3)14-22)24-8-10-30-26-7-6-23(35-4)16-25(24)26/h5-8,10,12-14,16,20-21,27-28H,1,9,11,15,17H2,2-4H3,(H2,31,32,34)/t20?,21?,27-,28-/m0/s1

Standard InChI Key:  QDMRJMCQCUBYOG-CWWNYQFUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5079763

   ---

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: 470.62

Molecular Weight (Monoisotopic): 470.2682

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: 8.47

CX LogP: 5.16

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.32

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