5-[(4R,9aR)-4-methyl-8-(5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

ID: ALA4799678

PubChem CID: 155192092

Max Phase: Preclinical

Molecular Formula: C26H29N7

Molecular Weight: 439.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cncc4c3CCNC4)CCN21

Standard InChI:  InChI=1S/C26H29N7/c1-18-15-32(24-5-4-19(11-27)26-23(24)3-2-7-30-26)17-21-16-31(9-10-33(18)21)25-14-29-13-20-12-28-8-6-22(20)25/h2-5,7,13-14,18,21,28H,6,8-10,12,15-17H2,1H3/t18-,21+/m1/s1

Standard InChI Key:  RPHHNWILYSFFFK-NQIIRXRSSA-N

Molfile:  

 
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    5.6217  -18.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4799678

   ---

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: 439.57

Molecular Weight (Monoisotopic): 439.2484

AlogP: 2.55

#Rotatable Bonds: 2

Polar Surface Area: 71.32

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.64

CX LogP: 2.54

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: -0.88

References

1. Sabnis RW.  (2021)  Novel Hexahydro-1H-Pyrazino[1,2-a]pyrazine Compounds for Treating Autoimmune Diseases.,  12  (1): [PMID:33488956] [10.1021/acsmedchemlett.0c00623]

Source

Source(1):

• Scientific Literature