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

ID: ALA4643799

Chembl Id: CHEMBL4643799

PubChem CID: 146403633

Max Phase: Preclinical

Molecular Formula: C19H20F3N3OS

Molecular Weight: 395.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CCNc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc21

Standard InChI:  InChI=1S/C19H20F3N3OS/c1-18(2)9-10-23-16-8-5-13(11-15(16)18)25-17(27)24-12-3-6-14(7-4-12)26-19(20,21)22/h3-8,11,23H,9-10H2,1-2H3,(H2,24,25,27)

Standard InChI Key:  FBLKEXLBMXSYLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4643799

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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: 395.45

Molecular Weight (Monoisotopic): 395.1279

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 45.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.72

CX Basic pKa: 4.88

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.81

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