3-(3,4-dihydroxyphenyl)-1-(4-(isoquinolin-5-ylsulfonyl)-1,4-diazepan-1-yl)propan-1-one

ID: ALA5204978

Chembl Id: CHEMBL5204978

PubChem CID: 162679309

Max Phase: Preclinical

Molecular Formula: C23H25N3O5S

Molecular Weight: 455.54

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(O)c(O)c1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

Standard InChI:  InChI=1S/C23H25N3O5S/c27-20-7-5-17(15-21(20)28)6-8-23(29)25-11-2-12-26(14-13-25)32(30,31)22-4-1-3-18-16-24-10-9-19(18)22/h1,3-5,7,9-10,15-16,27-28H,2,6,8,11-14H2

Standard InChI Key:  YJSJKVMKZYLGQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204978

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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: 455.54

Molecular Weight (Monoisotopic): 455.1515

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 111.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.29

CX Basic pKa: 3.42

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.13

References

1. Martín-Cámara O, Arribas M, Wells G, Morales-Tenorio M, Martín-Requero Á, Porras G, Martínez A, Giorgi G, López-Alvarado P, Lastres-Becker I, Menéndez JC..  (2022)  Multitarget Hybrid Fasudil Derivatives as a New Approach to the Potential Treatment of Amyotrophic Lateral Sclerosis.,  65  (3.0): [PMID:34985276] [10.1021/acs.jmedchem.1c01255]

Source

Source(1):

• Scientific Literature