(S)-8-(4-(bis(4-fluorophenyl)methyl)-3-methylpiperazin-1-yl)-7-chloro-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile

ID: ALA4637336

Chembl Id: CHEMBL4637336

PubChem CID: 146466515

Max Phase: Preclinical

Molecular Formula: C28H24ClF2N5O

Molecular Weight: 519.98

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H24ClF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3/t17-/m0/s1

Standard InChI Key:  UFIZEEXQYAMFJQ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4637336

   ---

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: 519.98

Molecular Weight (Monoisotopic): 519.1637

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 65.16

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.00

CX LogP: 5.01

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.97

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