6-Ethyl-3-((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: ALA4462288

Chembl Id: CHEMBL4462288

PubChem CID: 155529095

Max Phase: Preclinical

Molecular Formula: C24H31N7O4

Molecular Weight: 481.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCNCC2CO3)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C24H31N7O4/c1-2-18-22(27-14-5-9-34-10-6-14)30-23(20(29-18)21(25)32)28-15-3-4-19-17(11-15)24(33)31-8-7-26-12-16(31)13-35-19/h3-4,11,14,16,26H,2,5-10,12-13H2,1H3,(H2,25,32)(H2,27,28,30)

Standard InChI Key:  HIYVIQISYHMTOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462288

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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: 481.56

Molecular Weight (Monoisotopic): 481.2438

AlogP: 1.28

#Rotatable Bonds: 6

Polar Surface Area: 143.73

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 1.46

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.73

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