6-Ethyl-3-((2-isopropyl-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: ALA4475960

Chembl Id: CHEMBL4475960

PubChem CID: 155537855

Max Phase: Preclinical

Molecular Formula: C27H37N7O4

Molecular Weight: 523.64

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H37N7O4/c1-4-21-25(29-17-7-11-37-12-8-17)32-26(23(31-21)24(28)35)30-18-5-6-22-20(13-18)27(36)34-10-9-33(16(2)3)14-19(34)15-38-22/h5-6,13,16-17,19H,4,7-12,14-15H2,1-3H3,(H2,28,35)(H2,29,30,32)

Standard InChI Key:  HPZJQYDRAYLNHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475960

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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: 523.64

Molecular Weight (Monoisotopic): 523.2907

AlogP: 2.40

#Rotatable Bonds: 7

Polar Surface Area: 134.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.24

CX LogP: 2.62

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -0.93

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