2-amino-1-(4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ID: ALA4792853

PubChem CID: 118402541

Max Phase: Preclinical

Molecular Formula: C32H31N9O2

Molecular Weight: 573.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)cc1

Standard InChI:  InChI=1S/C32H31N9O2/c1-18-9-13-21(14-10-18)41-25(17-24(39-41)32(2,3)4)38-31(43)35-19-11-15-20(16-12-19)40-28(33)26(29(34)42)27-30(40)37-23-8-6-5-7-22(23)36-27/h5-17H,33H2,1-4H3,(H2,34,42)(H2,35,38,43)

Standard InChI Key:  SPRFNSGKUBFUBO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792853

   2-Amino-1-[4-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

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: 573.66

Molecular Weight (Monoisotopic): 573.2601

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 158.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.56

CX Basic pKa: 1.95

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.68

References

1. Unzue, Andrea, Jessen-Trefzer, Claudia, Spiliotopoulos, Dimitrios, Gaudio, Eugenio, Tarantelli, Chiara, Dong, Jing, Zhao, Hongtao, Pachmayr, Johanna, Zahler, Stefan, Bernasconi, Elena, Sartori, Giulio, Cascione, Luciano, Bertoni, Francesco, Sledz, Pawel, Caflisch, Amedeo, Nevado, Cristina.  (2020)  Understanding the mechanism of action of pyrrolo[3,2-b]quinoxaline-derivatives as kinase inhibitors,  11  (6): [PMID:33479666] [10.1039/d0md00049c]

Source

Source(1):

• Scientific Literature