1-(5-(Tert-butyl)isoxazol-3-yl)-3-(4-((6,7,8,9-tetrahydropyrimido[5,4-b][1,4]oxazepin-4-yl)amino)phenyl)urea

ID: ALA4793380

Chembl Id: CHEMBL4793380

PubChem CID: 162673880

Max Phase: Preclinical

Molecular Formula: C21H25N7O3

Molecular Weight: 423.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1

Standard InChI:  InChI=1S/C21H25N7O3/c1-21(2,3)15-11-16(28-31-15)27-20(29)26-14-7-5-13(6-8-14)25-19-17-18(23-12-24-19)22-9-4-10-30-17/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24,25)(H2,26,27,28,29)

Standard InChI Key:  WPXVVAWAHQHJPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793380

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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: 423.48

Molecular Weight (Monoisotopic): 423.2019

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 126.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa: 6.94

CX LogP: 3.45

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.25

References

1. Yang J,Chen K,Zhang G,Yang QY,Li YS,Huang SZ,Wang YL,Yang W,Jiang XJ,Yan HX,Zhu JQ,Xiang R,Luo YF,Li WM,Wei YQ,Li LL,Yang SY.  (2018)  Structural optimization and structure-activity relationship studies of N-phenyl-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine derivatives as a new class of inhibitors of RET and its drug resistance mutants.,  143  [PMID:29133048] [10.1016/j.ejmech.2017.09.018]

Source

Source(1):

• Scientific Literature