1-(3-(4-amino-7-isopropylpyrrolo[1,2-f][1,2,4]triazine-5-carbonyl)phenyl)-3-(naphthalen-2-yl)urea

ID: ALA4589669

PubChem CID: 16739883

Max Phase: Preclinical

Molecular Formula: C27H24N6O2

Molecular Weight: 464.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)c2c(N)ncnn12

Standard InChI:  InChI=1S/C27H24N6O2/c1-16(2)23-14-22(24-26(28)29-15-30-33(23)24)25(34)19-8-5-9-20(13-19)31-27(35)32-21-11-10-17-6-3-4-7-18(17)12-21/h3-16H,1-2H3,(H2,28,29,30)(H2,31,32,35)

Standard InChI Key:  DFQXDYVZCOUQOI-UHFFFAOYSA-N

Molfile:  

 
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   24.3298   -4.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0224   -3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4589669

   1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea

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: 464.53

Molecular Weight (Monoisotopic): 464.1961

AlogP: 5.46

#Rotatable Bonds: 5

Polar Surface Area: 114.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.37

CX Basic pKa: 0.46

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.04

References

1. Miao Q, Ma K, Chen D, Wu X, Jiang S..  (2019)  Targeting tropomyosin receptor kinase for cancer therapy.,  175  [PMID:31077998] [10.1016/j.ejmech.2019.04.053]

Source

Source(1):

• Scientific Literature