6-Ethyl-3-((3-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide

ID: ALA4519811

Chembl Id: CHEMBL4519811

PubChem CID: 147462141

Max Phase: Preclinical

Molecular Formula: C28H41N7O2

Molecular Weight: 507.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCN(C)CC2)CC3)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C28H41N7O2/c1-3-24-27(30-21-10-16-37-17-11-21)33-28(25(32-24)26(29)36)31-22-5-4-19-6-14-35(15-7-20(19)18-22)23-8-12-34(2)13-9-23/h4-5,18,21,23H,3,6-17H2,1-2H3,(H2,29,36)(H2,30,31,33)

Standard InChI Key:  FACYQMLOTXHWDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4519811

   ---

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: 507.68

Molecular Weight (Monoisotopic): 507.3322

AlogP: 2.97

#Rotatable Bonds: 7

Polar Surface Area: 108.64

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.99

CX LogP: 3.27

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -0.83

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