5-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-pyridine-3-sulfonamide

ID: ALA4094440

Chembl Id: CHEMBL4094440

Cas Number: 1272353-82-8

PubChem CID: 51030730

Max Phase: Phase

Molecular Formula: C25H20N6O2S

Molecular Weight: 468.54

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bms-919373 | BMS-919373|1272353-82-8|NGB50MQK8N|5-(5-phenyl-4-((pyridin-2-ylmethyl)amino)quinazolin-2-yl)pyridine-3-sulfonamide|UNII-NGB50MQK8N|CHEMBL4094440|3-Pyridinesulfonamide, 5-(5-phenyl-4-((2-pyridinylmethyl)amino)-2-quinazolinyl)-|5-(5-Phenyl-4-(((pyridin-2-yl)methyl)amino)quinazolin-2-yl)pyridine-3-sulfonamide|5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide|XGKULQQVQWCASY-UHFFFAOYSA-N|SCHEMBL1502673|US10214511, Example 7|US10676460, Example 7|BDBM50239227|AShow More⌵

Canonical SMILES:  NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1

Standard InChI:  InChI=1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)

Standard InChI Key:  XGKULQQVQWCASY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4094440

   BMS-919373

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.54

Molecular Weight (Monoisotopic): 468.1368

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 123.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.29

CX Basic pKa: 4.63

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Gunaga P, Lloyd J, Mummadi S, Banerjee A, Dhondi NK, Hennan J, Subray V, Jayaram R, Rajugowda N, Umamaheshwar Reddy K, Kumaraguru D, Mandal U, Beldona D, Adisechen AK, Yadav N, Warrier J, Johnson JA, Sale H, Putlur SP, Saxena A, Chimalakonda A, Mandlekar S, Conder M, Xing D, Gupta AK, Gupta A, Rampulla R, Mathur A, Levesque P, Wexler RR, Finlay HJ..  (2017)  Selective IKur Inhibitors for the Potential Treatment of Atrial Fibrillation: Optimization of the Phenyl Quinazoline Series Leading to Clinical Candidate 5-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide.,  60  (9): [PMID:28418664] [10.1021/acs.jmedchem.6b01889]

2. Unpublished dataset, 

3. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(3):

• Scientific Literature
• Clinical Candidates
• EUbOPEN Chemogenomic Library