(E)-8-(4-(dimethylamino)benzylidene)-4-(4-(dimethylamino)phenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

ID: ALA3397280

Chembl Id: CHEMBL3397280

PubChem CID: 6079193

Max Phase: Preclinical

Molecular Formula: C25H30N4S

Molecular Weight: 418.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(N(C)C)cc2)cc1

Standard InChI:  InChI=1S/C25H30N4S/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(26-25(30)27-24(19)22)18-10-14-21(15-11-18)29(3)4/h8-16,23H,5-7H2,1-4H3,(H2,26,27,30)/b19-16+

Standard InChI Key:  SWXXUNASLTXPIX-KNTRCKAVSA-N

Alternative Forms

1. Parent:

   

   ALA3397280

   (8E)-8-[4-(dimethylamino)benzylidene]-4-[4-(dimethylamino)phenyl]-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.61

Molecular Weight (Monoisotopic): 418.2191

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 30.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.90

CX Basic pKa: 5.09

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.60

References

1. Khan I, Ibrar A, Ahmed W, Saeed A..  (2015)  Synthetic approaches, functionalization and therapeutic potential of quinazoline and quinazolinone skeletons: the advances continue.,  90  [PMID:25461317] [10.1016/j.ejmech.2014.10.084]

Source

Source(1):

• Scientific Literature