(S)-5-oxo-N-((1-(3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoyl)pyrrolidin-2-yl)methyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

ID: ALA4790767

PubChem CID: 162672193

Max Phase: Preclinical

Molecular Formula: C27H28N4O4

Molecular Weight: 472.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]c1=O)c1ccc2c(c1)CCCC2=O

Standard InChI:  InChI=1S/C27H28N4O4/c32-24-9-3-5-17-15-18(10-11-20(17)24)26(34)28-16-19-6-4-14-31(19)25(33)13-12-23-27(35)30-22-8-2-1-7-21(22)29-23/h1-2,7-8,10-11,15,19H,3-6,9,12-14,16H2,(H,28,34)(H,30,35)/t19-/m0/s1

Standard InChI Key:  AADFWIJPTCIDCF-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

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 33 34  1  0
 34 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790767

   ---

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: 472.55

Molecular Weight (Monoisotopic): 472.2111

AlogP: 2.80

#Rotatable Bonds: 6

Polar Surface Area: 112.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.54

CX Basic pKa: 1.46

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -1.04

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]

Source

Source(1):

• Scientific Literature