ID: ALA4546623

Max Phase: Preclinical

Molecular Formula: C24H24N4OS

Molecular Weight: 416.55

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1cn2ccsc2n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H24N4OS/c29-22(17-21-18-28-15-16-30-24(28)25-21)26-11-13-27(14-12-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15-16,18,23H,11-14,17H2

Standard InChI Key:  DRZJAKYODVUMFI-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: 416.55

Molecular Weight (Monoisotopic): 416.1671

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 40.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.23

CX LogP: 3.81

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.93

References

1. Velnati S, Ruffo E, Massarotti A, Talmon M, Varma KSS, Gesu A, Fresu LG, Snow AL, Bertoni A, Capello D, Tron GC, Graziani A, Baldanzi G..  (2019)  Identification of a novel DGKα inhibitor for XLP-1 therapy by virtual screening.,  164  [PMID:30611057] [10.1016/j.ejmech.2018.12.061]

Source

Source(1):

• Scientific Literature