5-[(4S)-8-[5-[(6R)-6-amino-1,4-oxazepan-4-yl]-3-methyl-2-pyridyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterio-quinoline-8-carbonitrile

ID: ALA4795549

PubChem CID: 162673977

Max Phase: Preclinical

Molecular Formula: C29H36N8O

Molecular Weight: 512.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]c1ccc2c(N3CC4CN(c5ncc(N6CCOC[C@H](N)C6)cc5C)CCN4[C@@H](C)C3)ccc(C#N)c2n1

Standard InChI:  InChI=1S/C29H36N8O/c1-20-12-24(34-10-11-38-19-23(31)16-34)14-33-29(20)35-8-9-37-21(2)15-36(18-25(37)17-35)27-6-5-22(13-30)28-26(27)4-3-7-32-28/h3-7,12,14,21,23,25H,8-11,15-19,31H2,1-2H3/t21-,23+,25?/m0/s1/i7D

Standard InChI Key:  PJUOJPXHYBNVRJ-NCPGKPPMSA-N

Molfile:  

 
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M  ISO  1  30   2
M  END

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: 512.66

Molecular Weight (Monoisotopic): 512.3012

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 97.78

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.15

CX LogP: 3.20

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.57

Np Likeness Score: -1.22

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