N1-(3-carbamoylphenyl)-N5-((1-(1-phenylethyl)-1H-1,2,3-triazol-4-yl)methyl)glutaramide

ID: ALA5186947

PubChem CID: 168278634

Max Phase: Preclinical

Molecular Formula: C23H26N6O3

Molecular Weight: 434.50

Names and Identifiers

Canonical SMILES:  CC(c1ccccc1)n1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1

Standard InChI:  InChI=1S/C23H26N6O3/c1-16(17-7-3-2-4-8-17)29-15-20(27-28-29)14-25-21(30)11-6-12-22(31)26-19-10-5-9-18(13-19)23(24)32/h2-5,7-10,13,15-16H,6,11-12,14H2,1H3,(H2,24,32)(H,25,30)(H,26,31)

Standard InChI Key:  VGTSDVCJTPNDSF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.8844    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  2  0
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 29 28  2  0
 30 29  1  0
 31 30  2  0
 26 31  1  0
 25 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5186947

   ---

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: 434.50

Molecular Weight (Monoisotopic): 434.2066

AlogP: 2.41

#Rotatable Bonds: 10

Polar Surface Area: 132.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 0.15

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.51

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