(S)-N-(3-amino-3-oxo-2-(2-((2-oxo-2H-chromen-7-yl)oxy)acetamido)propyl)-1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxamide

ID: ALA5200663

PubChem CID: 168290777

Max Phase: Preclinical

Molecular Formula: C23H19N5O8

Molecular Weight: 493.43

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1)NC(=O)COc1ccc2ccc(=O)oc2c1

Standard InChI:  InChI=1S/C23H19N5O8/c24-20(31)16(9-25-21(32)12-2-5-14-15(7-12)23(34)28-27-22(14)33)26-18(29)10-35-13-4-1-11-3-6-19(30)36-17(11)8-13/h1-8,16H,9-10H2,(H2,24,31)(H,25,32)(H,26,29)(H,27,33)(H,28,34)/t16-/m0/s1

Standard InChI Key:  NWZSBFOFRLRTTM-INIZCTEOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200663

   ---

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: 493.43

Molecular Weight (Monoisotopic): 493.1234

AlogP: -0.90

#Rotatable Bonds: 8

Polar Surface Area: 206.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: -1.58

CX LogD: -1.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.52

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