(2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenyl-ethanone

ID: ALA5094952

Chembl Id: CHEMBL5094952

PubChem CID: 166634826

Max Phase: Preclinical

Molecular Formula: C21H21N3O6S

Molecular Weight: 443.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2

Standard InChI:  InChI=1S/C21H21N3O6S/c25-19(14-4-2-1-3-5-14)21(26)23-10-15-12-24(13-16(15)11-23)31(27,28)17-8-18-20(22-9-17)30-7-6-29-18/h1-5,8-9,19,25H,6-7,10-13H2/t19-/m0/s1

Standard InChI Key:  QRVMFNALXFYHPD-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5094952

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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: 443.48

Molecular Weight (Monoisotopic): 443.1151

AlogP: 0.73

#Rotatable Bonds: 4

Polar Surface Area: 109.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa:

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.77

References

1.  (2020)  Inhibiting ubiquitin specific peptidase 9x, 

Source

Source(1):

• Patent Bioactivity Data