8-((2S,5R)-4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)methyl)-2,5-dimethylpiperazin-1-yl)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile

ID: ALA4646970

Chembl Id: CHEMBL4646970

PubChem CID: 146529452

Max Phase: Preclinical

Molecular Formula: C24H23F2N5O3

Molecular Weight: 467.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc2c(c1)OC(F)(F)O2

Standard InChI:  InChI=1S/C24H23F2N5O3/c1-14-12-31(19-9-22(32)29(3)18-6-5-17(10-27)28-23(18)19)15(2)11-30(14)13-16-4-7-20-21(8-16)34-24(25,26)33-20/h4-9,14-15H,11-13H2,1-3H3/t14-,15+/m1/s1

Standard InChI Key:  ITSXSYKMRJAHCY-CABCVRRESA-N

Alternative Forms

1. Parent:

   

   ALA4646970

   ---

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: 467.48

Molecular Weight (Monoisotopic): 467.1769

AlogP: 3.23

#Rotatable Bonds: 3

Polar Surface Area: 83.62

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 3.72

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.87

References

1. Abdel-Magid AF..  (2020)  Cancer Immunotherapy through the Inhibition of Diacylglycerol Kinases Alpha and Zeta.,  11  (6): [PMID:32550982] [10.1021/acsmedchemlett.0c00118]

Source

Source(1):

• Scientific Literature