2-amino-1-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenylcarbamoyl)phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ID: ALA3321819

PubChem CID: 118409751

Max Phase: Preclinical

Molecular Formula: C30H23F3N8O2

Molecular Weight: 584.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4c(N)c(C(N)=O)c5nc6ccccc6nc54)c3)cc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C30H23F3N8O2/c1-15-7-8-17(29(43)37-19-10-18(30(31,32)33)11-20(12-19)40-13-16(2)36-14-40)9-23(15)41-26(34)24(27(35)42)25-28(41)39-22-6-4-3-5-21(22)38-25/h3-14H,34H2,1-2H3,(H2,35,42)(H,37,43)

Standard InChI Key:  JARLPBGMQYGJMW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3321819

   2-Amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

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: 584.56

Molecular Weight (Monoisotopic): 584.1896

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 146.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa: 5.91

CX LogP: 5.17

CX LogD: 5.16

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.69

References

1. Unzue A, Dong J, Lafleur K, Zhao H, Frugier E, Caflisch A, Nevado C..  (2014)  Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation.,  57  (15): [PMID:25076195] [10.1021/jm5009242]

Source

Source(1):

• Scientific Literature