1,3-dimethyl-2,4-dioxo-N-(4-(pyridin-4-ylmethyl)phenyl)-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

ID: ALA3623254

Chembl Id: CHEMBL3623254

PubChem CID: 1258010

Max Phase: Preclinical

Molecular Formula: C22H20N4O4S

Molecular Weight: 436.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2n(C)c1=O

Standard InChI:  InChI=1S/C22H20N4O4S/c1-25-20-8-7-18(14-19(20)21(27)26(2)22(25)28)31(29,30)24-17-5-3-15(4-6-17)13-16-9-11-23-12-10-16/h3-12,14,24H,13H2,1-2H3

Standard InChI Key:  NRHJHTONDUEZOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623254

   1,3-dimethyl-2,4-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinazoline-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: 436.49

Molecular Weight (Monoisotopic): 436.1205

AlogP: 2.02

#Rotatable Bonds: 5

Polar Surface Area: 103.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: 5.33

CX LogP: 2.20

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.37

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