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

ID: ALA4647083

Chembl Id: CHEMBL4647083

PubChem CID: 146529410

Max Phase: Preclinical

Molecular Formula: C29H24Cl2N6O

Molecular Weight: 543.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H24Cl2N6O/c1-18-17-36(28-24(16-33)29(38)35(2)25-12-11-23(15-32)34-26(25)28)13-14-37(18)27(19-3-7-21(30)8-4-19)20-5-9-22(31)10-6-20/h3-12,18,27H,13-14,17H2,1-2H3/t18-/m1/s1

Standard InChI Key:  SDZJBPNDMVKIRN-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4647083

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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: 543.46

Molecular Weight (Monoisotopic): 542.1389

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 88.95

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 5.09

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.94

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