1-(1,2,2,4,4-Pentamethyl-3-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-3-(4-(trifluoromethoxy)phenyl)thiourea

ID: ALA4649123

Chembl Id: CHEMBL4649123

PubChem CID: 146403658

Max Phase: Preclinical

Molecular Formula: C22H24F3N3O2S

Molecular Weight: 451.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C

Standard InChI:  InChI=1S/C22H24F3N3O2S/c1-20(2)16-12-14(8-11-17(16)28(5)21(3,4)18(20)29)27-19(31)26-13-6-9-15(10-7-13)30-22(23,24)25/h6-12H,1-5H3,(H2,26,27,31)

Standard InChI Key:  ALLXFBRBVOYKNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4649123

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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: 451.51

Molecular Weight (Monoisotopic): 451.1541

AlogP: 5.47

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 7.32

CX LogD: 7.32

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.85

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