2-amino-7-(3-aminopropylamino)-1-(4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ID: ALA4776609

PubChem CID: 162643758

Max Phase: Preclinical

Molecular Formula: C35H39N11O2

Molecular Weight: 645.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccc(NCCCN)cc5nc43)cc2)cc1

Standard InChI:  InChI=1S/C35H39N11O2/c1-20-6-11-24(12-7-20)46-28(19-27(44-46)35(2,3)4)43-34(48)40-21-8-13-23(14-9-21)45-31(37)29(32(38)47)30-33(45)42-26-18-22(39-17-5-16-36)10-15-25(26)41-30/h6-15,18-19,39H,5,16-17,36-37H2,1-4H3,(H2,38,47)(H2,40,43,48)

Standard InChI Key:  PQULHQCNCFPICR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776609

   ---

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: 645.77

Molecular Weight (Monoisotopic): 645.3288

AlogP: 5.45

#Rotatable Bonds: 9

Polar Surface Area: 196.82

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.56

CX Basic pKa: 9.81

CX LogP: 5.17

CX LogD: 2.97

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -1.60

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