4-(1,2-dithiolan-3-yl)-1-(4-(isoquinolin-5-ylsulfonyl)-1,4-diazepan-1-yl)butan-1-one

ID: ALA5278924

Chembl Id: CHEMBL5278924

Max Phase: Preclinical

Molecular Formula: C21H27N3O3S3

Molecular Weight: 465.67

Names and Identifiers

Canonical SMILES:  O=C(CCCC1CCSS1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

Standard InChI:  InChI=1S/C21H27N3O3S3/c25-21(7-2-5-18-9-15-28-29-18)23-11-3-12-24(14-13-23)30(26,27)20-6-1-4-17-16-22-10-8-19(17)20/h1,4,6,8,10,16,18H,2-3,5,7,9,11-15H2

Standard InChI Key:  RWRIQCPRDVTYTG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278924

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.67

Molecular Weight (Monoisotopic): 465.1215

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 70.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.35

References

1. Martín-Cámara O, Cores Á, López-Alvarado P, Menéndez JC..  (2021)  Emerging targets in drug discovery against neurodegenerative diseases: Control of synapsis disfunction by the RhoA/ROCK pathway.,  225  [PMID:34388381] [10.1016/j.ejmech.2021.113742]

Source

Source(1):

• Scientific Literature