2-amino-1-(4-(3-(3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ID: ALA4784484

PubChem CID: 118402526

Max Phase: Preclinical

Molecular Formula: C34H30N10O2

Molecular Weight: 610.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)n(-c2ccc3ncccc3c2)n1

Standard InChI:  InChI=1S/C34H30N10O2/c1-34(2,3)26-18-27(44(42-26)22-14-15-23-19(17-22)7-6-16-37-23)41-33(46)38-20-10-12-21(13-11-20)43-30(35)28(31(36)45)29-32(43)40-25-9-5-4-8-24(25)39-29/h4-18H,35H2,1-3H3,(H2,36,45)(H2,38,41,46)

Standard InChI Key:  CCNDYGMHSHSKIW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784484

   2-Amino-1-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-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: 610.68

Molecular Weight (Monoisotopic): 610.2553

AlogP: 5.93

#Rotatable Bonds: 5

Polar Surface Area: 171.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.56

CX Basic pKa: 4.68

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 7

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: -1.72

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