ID: ALA4570769

Max Phase: Preclinical

Molecular Formula: C19H17N5O2S2

Molecular Weight: 411.51

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c1

Standard InChI:  InChI=1S/C19H17N5O2S2/c20-28(25,26)15-7-3-5-13(11-15)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-14-6-4-10-27-14/h1-11H,12H2,(H2,20,25,26)(H2,21,22,23,24)

Standard InChI Key:  KHILEEBLHMRPEP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 411.51

Molecular Weight (Monoisotopic): 411.0824

AlogP: 3.69

#Rotatable Bonds: 6

Polar Surface Area: 110.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 4.64

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -2.37

References

1. Pobsuk N, Paracha TU, Chaichamnong N, Salaloy N, Suphakun P, Hannongbua S, Choowongkomon K, Pekthong D, Chootip K, Ingkaninan K, Gleeson MP..  (2019)  Design, synthesis and evaluation of N²,N⁴-diaminoquinazoline based inhibitors of phosphodiesterase type 5.,  29  (2): [PMID:30509781] [10.1016/j.bmcl.2018.11.043]

Source

Source(1):

• Scientific Literature