ID: ALA4102583

Max Phase: Preclinical

Molecular Formula: C22H19ClN4O2S

Molecular Weight: 438.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1

Standard InChI:  InChI=1S/C22H19ClN4O2S/c23-22-26-19-8-4-7-18(16-5-2-1-3-6-16)20(19)21(27-22)25-14-13-15-9-11-17(12-10-15)30(24,28)29/h1-12H,13-14H2,(H2,24,28,29)(H,25,26,27)

Standard InChI Key:  LCSSAMUKAMRBCP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 438.94

Molecular Weight (Monoisotopic): 438.0917

AlogP: 4.25

#Rotatable Bonds: 6

Polar Surface Area: 97.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa: 2.32

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.07

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]

Source

Source(1):

• Scientific Literature