(6-(methylcarbamoyl)-2-oxo-1,2-dihydropyridin-4-yl)methyl 3-(((1H-indol-5-yl)oxy)methyl)-1-(methylsulfonyl)-1H-indole-5-carboxylate

ID: ALA5289490

Chembl Id: CHEMBL5289490

Max Phase: Preclinical

Molecular Formula: C27H24N4O7S

Molecular Weight: 548.58

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(COC(=O)c2ccc3c(c2)c(COc2ccc4[nH]ccc4c2)cn3S(C)(=O)=O)cc(=O)[nH]1

Standard InChI:  InChI=1S/C27H24N4O7S/c1-28-26(33)23-9-16(10-25(32)30-23)14-38-27(34)18-3-6-24-21(12-18)19(13-31(24)39(2,35)36)15-37-20-4-5-22-17(11-20)7-8-29-22/h3-13,29H,14-15H2,1-2H3,(H,28,33)(H,30,32)

Standard InChI Key:  VJTGCTYUJTUPBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289490

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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: 548.58

Molecular Weight (Monoisotopic): 548.1366

AlogP: 2.91

#Rotatable Bonds: 8

Polar Surface Area: 152.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.09

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.75

References

1. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y..  (2022)  Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers.,  241  [PMID:35939992] [10.1016/j.ejmech.2022.114650]

Source

Source(1):

• Scientific Literature