(S)-N-(1-(methylamino)-1-oxo-3-(3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamido)propan-2-yl)-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxamide

ID: ALA4741195

Chembl Id: CHEMBL4741195

PubChem CID: 162645599

Max Phase: Preclinical

Molecular Formula: C26H27N5O5

Molecular Weight: 489.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@H](CNC(=O)CCc1nc2ccccc2[nH]c1=O)NC(=O)c1ccc2c(c1)CCCC2=O

Standard InChI:  InChI=1S/C26H27N5O5/c1-27-25(35)21(31-24(34)16-9-10-17-15(13-16)5-4-8-22(17)32)14-28-23(33)12-11-20-26(36)30-19-7-3-2-6-18(19)29-20/h2-3,6-7,9-10,13,21H,4-5,8,11-12,14H2,1H3,(H,27,35)(H,28,33)(H,30,36)(H,31,34)/t21-/m0/s1

Standard InChI Key:  ACFALQVDPBXIJB-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4741195

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 489.53

Molecular Weight (Monoisotopic): 489.2012

AlogP: 1.04

#Rotatable Bonds: 8

Polar Surface Area: 150.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.54

CX Basic pKa: 1.46

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.85

References

1. Lemke M,Ravenscroft H,Rueb NJ,Kireev D,Ferraris D,Franzini RM.  (2020)  Integrating DNA-encoded chemical libraries with virtual combinatorial library screening: Optimizing a PARP10 inhibitor.,  30  (19): [PMID:32768646] [10.1016/j.bmcl.2020.127464]

2. 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