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

ID: ALA4467309

PubChem CID: 16739855

Max Phase: Preclinical

Molecular Formula: C30H28N6O3

Molecular Weight: 520.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)c2c(N)ncnn12

Standard InChI:  InChI=1S/C30H28N6O3/c1-19(2)26-16-25(27-29(31)32-18-33-36(26)27)28(37)21-9-6-10-23(15-21)35-30(38)34-22-11-13-24(14-12-22)39-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,31,32,33)(H2,34,35,38)

Standard InChI Key:  KKVKEHQMNCTHOL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467309

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

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: 520.59

Molecular Weight (Monoisotopic): 520.2223

AlogP: 5.89

#Rotatable Bonds: 8

Polar Surface Area: 123.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.52

CX Basic pKa: 0.46

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.10

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