6-Ethyl-3-((2-methyl-6-oxo-1,2,3,4,12,12a-hexahydro-6H-benzo[f]pyrazino[2,1-c][1,4]oxazepin-8-yl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide

ID: ALA4592943

Chembl Id: CHEMBL4592943

PubChem CID: 155569415

Max Phase: Preclinical

Molecular Formula: C25H33N7O4

Molecular Weight: 495.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCN(C)CC2CO3)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C25H33N7O4/c1-3-19-23(27-15-6-10-35-11-7-15)30-24(21(29-19)22(26)33)28-16-4-5-20-18(12-16)25(34)32-9-8-31(2)13-17(32)14-36-20/h4-5,12,15,17H,3,6-11,13-14H2,1-2H3,(H2,26,33)(H2,27,28,30)

Standard InChI Key:  YZYBNYIPYGZCIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592943

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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: 495.58

Molecular Weight (Monoisotopic): 495.2594

AlogP: 1.62

#Rotatable Bonds: 6

Polar Surface Area: 134.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 1.84

CX LogD: 1.76

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -0.82

References

1. Wang Y, Xing L, Ji Y, Ye J, Dai Y, Gu W, Ai J, Song Z..  (2019)  Discovery of a potent tyrosine kinase AXL inhibitor bearing the 3-((2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)amino)pyrazine core.,  29  (6): [PMID:30685094] [10.1016/j.bmcl.2019.01.018]

Source

Source(1):

• Scientific Literature