6-Ethyl-3-((7-(hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide

ID: ALA4578043

Chembl Id: CHEMBL4578043

PubChem CID: 147025626

Max Phase: Preclinical

Molecular Formula: C29H41N7O2

Molecular Weight: 519.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCC(N2CC4CNCC4C2)CC3)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C29H41N7O2/c1-2-25-28(32-22-9-11-38-12-10-22)35-29(26(34-25)27(30)37)33-23-6-3-18-4-7-24(8-5-19(18)13-23)36-16-20-14-31-15-21(20)17-36/h3,6,13,20-22,24,31H,2,4-5,7-12,14-17H2,1H3,(H2,30,37)(H2,32,33,35)

Standard InChI Key:  AWOZZSFQUNQZCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4578043

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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: 519.69

Molecular Weight (Monoisotopic): 519.3322

AlogP: 2.87

#Rotatable Bonds: 7

Polar Surface Area: 117.43

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.78

CX LogP: 3.38

CX LogD: -1.74

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -0.62

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