[4-(1,1-Dioxo-1lambda*6*-isothiazolidin-2-yl)-phenyl]-[2-(1-methyl-piperidine-4-sulfonyl)-[1,6]naphthyridin-7-yl]-amine

ID: ALA4875691

PubChem CID: 164627945

Max Phase: Preclinical

Molecular Formula: C23H27N5O4S2

Molecular Weight: 501.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(S(=O)(=O)c2ccc3cnc(Nc4ccc(N5CCCS5(=O)=O)cc4)cc3n2)CC1

Standard InChI:  InChI=1S/C23H27N5O4S2/c1-27-12-9-20(10-13-27)34(31,32)23-8-3-17-16-24-22(15-21(17)26-23)25-18-4-6-19(7-5-18)28-11-2-14-33(28,29)30/h3-8,15-16,20H,2,9-14H2,1H3,(H,24,25)

Standard InChI Key:  QEOBTNYJSQKYHH-UHFFFAOYSA-N

Molfile:  

 
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 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875691

   ---

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

Calculated Properties

Molecular Weight: 501.63

Molecular Weight (Monoisotopic): 501.1504

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 112.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 1.35

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -1.64

References

1. Sabnis RW..  (2021)  Novel Substituted 1,6-Naphthyridines as CDK 5 Inhibitors for Treating Kidney Diseases.,  12  (9.0): [PMID:34531944] [10.1021/acsmedchemlett.1c00424]

Source

Source(1):

• Scientific Literature