8-((3R)-4-((4-chlorophenyl)(phenyl)methyl)-3-methylpiperazin-1-yl)-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2,7-dicarbonitrile

ID: ALA4633304

Chembl Id: CHEMBL4633304

PubChem CID: 146466104

Max Phase: Preclinical

Molecular Formula: C29H25ClN6O

Molecular Weight: 509.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccccc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H25ClN6O/c1-19-18-35(28-24(17-32)29(37)34(2)25-13-12-23(16-31)33-26(25)28)14-15-36(19)27(20-6-4-3-5-7-20)21-8-10-22(30)11-9-21/h3-13,19,27H,14-15,18H2,1-2H3/t19-,27?/m1/s1

Standard InChI Key:  GFECLJIWAGCCIV-FOEZPWHWSA-N

Alternative Forms

1. Parent:

   

   ALA4633304

   ---

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: 509.01

Molecular Weight (Monoisotopic): 508.1778

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 88.95

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.78

CX LogP: 4.48

CX LogD: 4.39

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