ethyl 5-(N-(1,4-dimethyl-7-morpholino-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfamoyl)-3-methylbenzofuran-2-carboxylate

ID: ALA4294000

PubChem CID: 46339191

Max Phase: Preclinical

Molecular Formula: C26H28N4O8S

Molecular Weight: 556.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3N3CCOCC3)n(C)c(=O)c(=O)n4C)cc2c1C

Standard InChI:  InChI=1S/C26H28N4O8S/c1-5-37-26(33)23-15(2)17-12-16(6-7-22(17)38-23)39(34,35)27-18-13-20-21(29(4)25(32)24(31)28(20)3)14-19(18)30-8-10-36-11-9-30/h6-7,12-14,27H,5,8-11H2,1-4H3

Standard InChI Key:  NJZZSLIBWRZTKN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4294000

   Ethyl 5-[(1,4-dimethyl-7-morpholin-4-yl-2,3-dioxoquinoxalin-6-yl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 556.60

Molecular Weight (Monoisotopic): 556.1628

AlogP: 2.11

#Rotatable Bonds: 6

Polar Surface Area: 142.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.49

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.47

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.40

References

1. Zhu J, Zhou C, Caflisch A..  (2018)  Structure-based discovery of selective BRPF1 bromodomain inhibitors.,  155  [PMID:29902720] [10.1016/j.ejmech.2018.05.037]

Source

Source(1):

• Scientific Literature