1-(3-Hydroxy-1,2,2,4,4-pentamethyl-1,2,3,4-tetrahydroquinolin-6-yl)-3-(4-(trifluoromethyl)phenyl)thiourea

ID: ALA4643228

Chembl Id: CHEMBL4643228

PubChem CID: 146403624

Max Phase: Preclinical

Molecular Formula: C22H26F3N3OS

Molecular Weight: 437.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H26F3N3OS/c1-20(2)16-12-15(10-11-17(16)28(5)21(3,4)18(20)29)27-19(30)26-14-8-6-13(7-9-14)22(23,24)25/h6-12,18,29H,1-5H3,(H2,26,27,30)

Standard InChI Key:  VBTDJOSBTQDKPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4643228

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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: 437.53

Molecular Weight (Monoisotopic): 437.1749

AlogP: 5.38

#Rotatable Bonds: 2

Polar Surface Area: 47.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.69

CX Basic pKa: 2.40

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.68

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