(S)-N-(3-(3-(2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)propanamido)-1-(methylamino)-1-oxopropan-2-yl)-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxamide

ID: ALA5200815

PubChem CID: 168290384

Max Phase: Preclinical

Molecular Formula: C22H25N5O6

Molecular Weight: 455.47

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@H](CNC(=O)CCn1cc[nH]c(=O)c1=O)NC(=O)c1ccc2c(c1)CCCC2=O

Standard InChI:  InChI=1S/C22H25N5O6/c1-23-20(31)16(12-25-18(29)7-9-27-10-8-24-21(32)22(27)33)26-19(30)14-5-6-15-13(11-14)3-2-4-17(15)28/h5-6,8,10-11,16H,2-4,7,9,12H2,1H3,(H,23,31)(H,24,32)(H,25,29)(H,26,30)/t16-/m0/s1

Standard InChI Key:  YSKKQSYDDVIHKE-INIZCTEOSA-N

Molfile:  

 
     RDKit          2D

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    1.4248   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2890   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7104   -0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  0
 27 31  2  0
  5 32  2  0
  4 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5200815

   ---

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: 455.47

Molecular Weight (Monoisotopic): 455.1805

AlogP: -0.89

#Rotatable Bonds: 8

Polar Surface Area: 159.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: -1.60

CX LogD: -1.76

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.82

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