ID: ALA4534674

Max Phase: Preclinical

Molecular Formula: C23H23N5OS

Molecular Weight: 417.54

Molecule Type: Unknown

Representations

Canonical SMILES:  c1csc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)c1

Standard InChI:  InChI=1S/C23H23N5OS/c1-2-6-21-20(5-1)22(24-16-19-4-3-15-30-19)27-23(26-21)25-17-7-9-18(10-8-17)28-11-13-29-14-12-28/h1-10,15H,11-14,16H2,(H2,24,25,26,27)

Standard InChI Key:  WZHUSGVNWCEPTJ-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: 417.54

Molecular Weight (Monoisotopic): 417.1623

AlogP: 4.88

#Rotatable Bonds: 6

Polar Surface Area: 62.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 5.14

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -2.23

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