1-(4-Aminophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxo-1,2,3,4-tetrahydroquinolin-6-yl)urea

ID: ALA4634892

Chembl Id: CHEMBL4634892

PubChem CID: 146403678

Max Phase: Preclinical

Molecular Formula: C21H26N4O2

Molecular Weight: 366.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H26N4O2/c1-20(2)16-12-15(10-11-17(16)25(5)21(3,4)18(20)26)24-19(27)23-14-8-6-13(22)7-9-14/h6-12H,22H2,1-5H3,(H2,23,24,27)

Standard InChI Key:  HWHFDCMBWGYDCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4634892

   ---

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: 366.47

Molecular Weight (Monoisotopic): 366.2056

AlogP: 3.99

#Rotatable Bonds: 2

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.43

CX Basic pKa: 3.79

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -0.49

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