2-Amino-1-(4-(3-(3-(trifluoromethyl)phenyl)thioureido)phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ID: ALA3321823

PubChem CID: 118387066

Max Phase: Preclinical

Molecular Formula: C25H18F3N7OS

Molecular Weight: 521.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(N)n(-c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12

Standard InChI:  InChI=1S/C25H18F3N7OS/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)

Standard InChI Key:  SHGLHCPGLQRHSU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3321823

   2-Amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]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: 521.53

Molecular Weight (Monoisotopic): 521.1246

AlogP: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 123.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.68

CX Basic pKa: 1.01

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.77

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