(4S)-8-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

ID: ALA5204926

Chembl Id: CHEMBL5204926

PubChem CID: 168295321

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N6OS

Molecular Weight: 451.38

Names and Identifiers

Canonical SMILES:  N[C@@H]1COCC12CCN(c1cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n1)CC2

Standard InChI:  InChI=1S/C19H20Cl2N6OS/c20-11-2-1-3-12(15(11)21)29-18-16-17(25-26-18)24-14(8-23-16)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/m1/s1

Standard InChI Key:  KAOHZVCVDBIQAP-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5204926

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.38

Molecular Weight (Monoisotopic): 450.0796

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.04

CX Basic pKa: 9.65

CX LogP: 2.89

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.98

References

1. Liu Y, Yang X, Wang Y, Yang Y, Sun D, Li H, Chen L..  (2021)  Targeting SHP2 as a therapeutic strategy for inflammatory diseases.,  214  [PMID:33582386] [10.1016/j.ejmech.2021.113264]

Source

Source(1):

• Scientific Literature