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

ID: ALA5287448

Chembl Id: CHEMBL5287448

Max Phase: Preclinical

Molecular Formula: C27H25N5O6S

Molecular Weight: 547.59

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H25N5O6S/c1-28-27(35)23-9-16(10-25(33)31-23)13-30-26(34)18-3-6-24-21(12-18)19(14-32(24)39(2,36)37)15-38-20-4-5-22-17(11-20)7-8-29-22/h3-12,14,29H,13,15H2,1-2H3,(H,28,35)(H,30,34)(H,31,33)

Standard InChI Key:  VRQGZVGFCPUFBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287448

   ---

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: 547.59

Molecular Weight (Monoisotopic): 547.1526

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 155.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.47

CX Basic pKa: ┄

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.01

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