3-(1,2,2,4,4-Pentamethyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-nitrophenyl)thiourea

ID: ALA4646130

Chembl Id: CHEMBL4646130

PubChem CID: 146403618

Max Phase: Preclinical

Molecular Formula: C21H26N4O2S

Molecular Weight: 398.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)CC1(C)C

Standard InChI:  InChI=1S/C21H26N4O2S/c1-20(2)13-21(3,4)24(5)18-11-8-15(12-17(18)20)23-19(28)22-14-6-9-16(10-7-14)25(26)27/h6-12H,13H2,1-5H3,(H2,22,23,28)

Standard InChI Key:  SUVZRHVFMFADBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4646130

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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: 398.53

Molecular Weight (Monoisotopic): 398.1776

AlogP: 5.30

#Rotatable Bonds: 3

Polar Surface Area: 70.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.66

CX Basic pKa: 4.60

CX LogP: 5.83

CX LogD: 5.82

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.07

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