1-(1-acryloylindolin-6-yl)-9-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydrobenzo[h][1,6]naphthyridin-2(1H)-one

ID: ALA5289623

Chembl Id: CHEMBL5289623

Max Phase: Preclinical

Molecular Formula: C27H23N5O2

Molecular Weight: 449.51

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCc2ccc(N3C(=O)CCc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21

Standard InChI:  InChI=1S/C27H23N5O2/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20/h3-5,7-8,12-16H,1,6,9-11H2,2H3

Standard InChI Key:  JVOWSKQMJFOGDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289623

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.51

Molecular Weight (Monoisotopic): 449.1852

AlogP: 4.32

#Rotatable Bonds: 3

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.50

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.20

References

1. Liu XJ, Xu-Liu, Pang XJ, -Ying Yuan X, Yu GX, Li YR, Guan YF, Zhang YB, Song J, Zhang QR, Zhang SY..  (2021)  Progress in the development of small molecular inhibitors of the Bruton's tyrosine kinase (BTK) as a promising cancer therapy.,  47  [PMID:34479103] [10.1016/j.bmc.2021.116358]

Source

Source(1):

• Scientific Literature