3-(N-(2-(4-(2-(4-((3-carbamoylphenyl)amino)-4-oxobutanamido)ethyl)-1H-1,2,3-triazol-1-yl)ethyl)sulfamoyl)benzoic acid

ID: ALA5205408

Cas Number: 2084811-68-5

PubChem CID: 122707115

Product Number: H288586, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H27N7O7S

Molecular Weight: 557.59

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1

Standard InChI:  InChI=1S/C24H27N7O7S/c25-23(34)16-3-1-5-18(13-16)28-22(33)8-7-21(32)26-10-9-19-15-31(30-29-19)12-11-27-39(37,38)20-6-2-4-17(14-20)24(35)36/h1-6,13-15,27H,7-12H2,(H2,25,34)(H,26,32)(H,28,33)(H,35,36)

Standard InChI Key:  MUOMSHSMJCWQFH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205408

   H10

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: 557.59

Molecular Weight (Monoisotopic): 557.1693

AlogP: 0.13

#Rotatable Bonds: 14

Polar Surface Area: 215.47

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.75

CX Basic pKa: 0.34

CX LogP: -0.32

CX LogD: -3.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -1.84

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature