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

ID: ALA4646998

Chembl Id: CHEMBL4646998

PubChem CID: 146466595

Max Phase: Preclinical

Molecular Formula: C29H27F2N5O

Molecular Weight: 499.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12

Standard InChI:  InChI=1S/C29H27F2N5O/c1-3-24-18-35(29(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20)14-15-36(24)26-16-27(37)34(2)25-13-12-23(17-32)33-28(25)26/h4-13,16,24,29H,3,14-15,18H2,1-2H3/t24-/m1/s1

Standard InChI Key:  PWULEVRIMGHKCO-XMMPIXPASA-N

Alternative Forms

1. Parent:

   

   ALA4646998

   ---

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: 5

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: 4.88

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.01

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