2,4-dioxo-N-(3-(2-(pyridin-4-yl)ethyl)phenyl)-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

ID: ALA3622696

Chembl Id: CHEMBL3622696

PubChem CID: 46966849

Max Phase: Preclinical

Molecular Formula: C21H18N4O4S

Molecular Weight: 422.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccc(CCc4ccncc4)c3)ccc2[nH]1

Standard InChI:  InChI=1S/C21H18N4O4S/c26-20-18-13-17(6-7-19(18)23-21(27)24-20)30(28,29)25-16-3-1-2-15(12-16)5-4-14-8-10-22-11-9-14/h1-3,6-13,25H,4-5H2,(H2,23,24,26,27)

Standard InChI Key:  LXLOKEPIZACOOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3622696

   2,4-dioxo-N-[3-(2-pyridin-4-ylethyl)phenyl]-1H-quinazoline-6-sulfonamide

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: 422.47

Molecular Weight (Monoisotopic): 422.1049

AlogP: 2.20

#Rotatable Bonds: 6

Polar Surface Area: 124.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.78

CX Basic pKa: 5.68

CX LogP: 3.20

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.28

References

1. Sociali G, Galeno L, Parenti MD, Grozio A, Bauer I, Passalacqua M, Boero S, Donadini A, Millo E, Bellotti M, Sturla L, Damonte P, Puddu A, Ferroni C, Varchi G, Franceschi C, Ballestrero A, Poggi A, Bruzzone S, Nencioni A, Del Rio A..  (2015)  Quinazolinedione SIRT6 inhibitors sensitize cancer cells to chemotherapeutics.,  102  [PMID:26310895] [10.1016/j.ejmech.2015.08.024]

Source

Source(1):

• Scientific Literature