(S)-4-(3-((3-amino-3-oxo-2-(4-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)butanamido)propyl)amino)-3-oxopropoxy)benzamide

ID: ALA5206632

Chembl Id: CHEMBL5206632

PubChem CID: 168297640

Max Phase: Preclinical

Molecular Formula: C24H27N7O6

Molecular Weight: 509.52

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCCC(=O)NC[C@H](NC(=O)CCCc2nc(-c3ccncc3)no2)C(N)=O)cc1

Standard InChI:  InChI=1S/C24H27N7O6/c25-22(34)15-4-6-17(7-5-15)36-13-10-19(32)28-14-18(23(26)35)29-20(33)2-1-3-21-30-24(31-37-21)16-8-11-27-12-9-16/h4-9,11-12,18H,1-3,10,13-14H2,(H2,25,34)(H2,26,35)(H,28,32)(H,29,33)/t18-/m0/s1

Standard InChI Key:  IUMGZLKNWSKVAS-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5206632

   ---

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: 509.52

Molecular Weight (Monoisotopic): 509.2023

AlogP: 0.11

#Rotatable Bonds: 14

Polar Surface Area: 205.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.72

CX Basic pKa: 2.65

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.49

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