(S)-7-(1-methyl-1H-pyrazol-4-yl)-N-(morpholin-2-ylmethyl)pyrido[4,3-b]pyrazin-5-amine

ID: ALA4466696

Chembl Id: CHEMBL4466696

PubChem CID: 66556035

Max Phase: Preclinical

Molecular Formula: C16H19N7O

Molecular Weight: 325.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)cn1

Standard InChI:  InChI=1S/C16H19N7O/c1-23-10-11(7-21-23)13-6-14-15(19-3-2-18-14)16(22-13)20-9-12-8-17-4-5-24-12/h2-3,6-7,10,12,17H,4-5,8-9H2,1H3,(H,20,22)/t12-/m0/s1

Standard InChI Key:  UAUJVWLUSNTVTA-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4466696

   7-(1-methylpyrazol-4-yl)-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine

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: 325.38

Molecular Weight (Monoisotopic): 325.1651

AlogP: 0.83

#Rotatable Bonds: 4

Polar Surface Area: 89.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 0.09

CX LogD: -0.86

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.28

References

1. Garton NS, Barker MD, Davis RP, Douault C, Hooper-Greenhill E, Jones E, Lewis HD, Liddle J, Lugo D, McCleary S, Preston AGS, Ramirez-Molina C, Neu M, Shipley TJ, Somers DO, Watson RJ, Wilson DM..  (2016)  Optimisation of a novel series of potent and orally bioavailable azanaphthyridine SYK inhibitors.,  26  (19): [PMID:27578246] [10.1016/j.bmcl.2016.08.070]

Source

Source(1):

• Scientific Literature