4-(3-oxo-3-((2-(4-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)butanamido)ethyl)amino)propoxy)benzamide

ID: ALA5180913

Chembl Id: CHEMBL5180913

PubChem CID: 168275600

Max Phase: Preclinical

Molecular Formula: C23H26N6O5

Molecular Weight: 466.50

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCCC(=O)NCCNC(=O)CCCc2nc(-c3ccncc3)no2)cc1

Standard InChI:  InChI=1S/C23H26N6O5/c24-22(32)16-4-6-18(7-5-16)33-15-10-20(31)27-14-13-26-19(30)2-1-3-21-28-23(29-34-21)17-8-11-25-12-9-17/h4-9,11-12H,1-3,10,13-15H2,(H2,24,32)(H,26,30)(H,27,31)

Standard InChI Key:  ZEVMRWZGOTVINS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180913

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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: 466.50

Molecular Weight (Monoisotopic): 466.1965

AlogP: 1.25

#Rotatable Bonds: 13

Polar Surface Area: 162.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.65

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.65

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