8-((2S,5R)-4-(bis(4-fluorophenyl)methyl)-2,5-dimethylpiperazin-1-yl)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile

ID: ALA4645744

Chembl Id: CHEMBL4645744

PubChem CID: 146466537

Max Phase: Preclinical

Molecular Formula: C29H27F2N5O

Molecular Weight: 499.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C29H27F2N5O/c1-18-17-36(29(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21)19(2)16-35(18)26-14-27(37)34(3)25-13-12-24(15-32)33-28(25)26/h4-14,18-19,29H,16-17H2,1-3H3/t18-,19+/m0/s1

Standard InChI Key:  XKXKEJGUONTNBW-RBUKOAKNSA-N

Alternative Forms

1. Parent:

   

   ALA4645744

   ---

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: 499.57

Molecular Weight (Monoisotopic): 499.2184

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 65.16

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.88

CX LogP: 4.77

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -0.74

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