ID: ALA4449010

Max Phase: Preclinical

Molecular Formula: C15H18N4O4S

Molecular Weight: 350.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO

Standard InChI:  InChI=1S/C15H18N4O4S/c20-12(19-23)4-2-1-3-7-16-15(24)17-9-5-6-10-11(8-9)14(22)18-13(10)21/h5-6,8,23H,1-4,7H2,(H,19,20)(H2,16,17,24)(H,18,21,22)

Standard InChI Key:  JFLHJFXOCSNLAL-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: 350.40

Molecular Weight (Monoisotopic): 350.1049

AlogP: 0.92

#Rotatable Bonds: 7

Polar Surface Area: 119.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa:

CX LogP: 0.79

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.16

Np Likeness Score: -1.09

References

1. De Simone A, La Pietra V, Betari N, Petragnani N, Conte M, Daniele S, Pietrobono D, Martini C, Petralla S, Casadei R, Davani L, Frabetti F, Russomanno P, Novellino E, Montanari S, Tumiatti V, Ballerini P, Sarno F, Nebbioso A, Altucci L, Monti B, Andrisano V, Milelli A..  (2019)  Discovery of the First-in-Class GSK-3β/HDAC Dual Inhibitor as Disease-Modifying Agent To Combat Alzheimer's Disease.,  10  (4): [PMID:30996781] [10.1021/acsmedchemlett.8b00507]

2. De Simone A, Tumiatti V, Andrisano V, Milelli A..  (2021)  Glycogen Synthase Kinase 3β: A New Gold Rush in Anti-Alzheimer's Disease Multitarget Drug Discovery?,  64  (1.0): [PMID:33346659] [10.1021/acs.jmedchem.0c00931]

Source

Source(1):

• Scientific Literature