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

ID: ALA4516515

Chembl Id: CHEMBL4516515

PubChem CID: 155540176

Max Phase: Preclinical

Molecular Formula: C29H42N6O2

Molecular Weight: 506.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCC(CC)C2)CC3)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C29H42N6O2/c1-3-19-5-8-24(17-19)35-13-9-20-6-7-23(18-21(20)10-14-35)32-29-26(27(30)36)33-25(4-2)28(34-29)31-22-11-15-37-16-12-22/h6-7,18-19,22,24H,3-5,8-17H2,1-2H3,(H2,30,36)(H2,31,32,34)

Standard InChI Key:  UWVZGNPCAGNKPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516515

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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: 506.70

Molecular Weight (Monoisotopic): 506.3369

AlogP: 4.45

#Rotatable Bonds: 8

Polar Surface Area: 105.40

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.39

CX LogP: 5.33

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -0.53

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