1,1,4,4-Tetramethyl-6-(3-(4-nitrophenyl)ureido)-1,2,3,4-tetrahydroquinolin-1-ium iodide

ID: ALA4639280

Chembl Id: CHEMBL4639280

PubChem CID: 146403601

Max Phase: Preclinical

Molecular Formula: C20H25IN4O3

Molecular Weight: 369.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[N+](C)(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc21.[I-]

Standard InChI:  InChI=1S/C20H24N4O3.HI/c1-20(2)11-12-24(3,4)18-10-7-15(13-17(18)20)22-19(25)21-14-5-8-16(9-6-14)23(26)27;/h5-10,13H,11-12H2,1-4H3,(H-,21,22,25);1H

Standard InChI Key:  LTAUGIKCUNGUQE-UHFFFAOYSA-N

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: 369.45

Molecular Weight (Monoisotopic): 369.1921

AlogP: 4.49

#Rotatable Bonds: 3

Polar Surface Area: 84.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.97

CX Basic pKa: ┄

CX LogP: 0.19

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.55

References

1. Gnanasekaran KK, Pouland T, Bunce RA, Darrell Berlin K, Abuskhuna S, Bhandari D, Mashayekhi M, Zhou DH, Benbrook DM..  (2020)  Tetrahydroquinoline units in flexible heteroarotinoids (Flex-Hets) convey anti-cancer properties in A2780 ovarian cancer cells.,  28  (1): [PMID:31831296] [10.1016/j.bmc.2019.115244]

Source

Source(1):

• Scientific Literature