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

ID: ALA4576727

Chembl Id: CHEMBL4576727

PubChem CID: 146834963

Max Phase: Preclinical

Molecular Formula: C27H38N6O2

Molecular Weight: 478.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C27H38N6O2/c1-2-23-26(29-20-11-15-35-16-12-20)32-27(24(31-23)25(28)34)30-21-8-5-18-6-9-22(10-7-19(18)17-21)33-13-3-4-14-33/h5,8,17,20,22H,2-4,6-7,9-16H2,1H3,(H2,28,34)(H2,29,30,32)

Standard InChI Key:  SEXXDGZEFCIZGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4576727

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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: 478.64

Molecular Weight (Monoisotopic): 478.3056

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 105.40

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.60

CX LogP: 4.59

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -0.80

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