3-((7-(5-Chloro-3-methyl-2-(((3S,4R)-3-methylpiperidin-4-yl)oxy)phenyl)thieno[3,2-b]pyridin-2-yl)methyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

ID: ALA4635160

Chembl Id: CHEMBL4635160

PubChem CID: 138609936

Max Phase: Preclinical

Molecular Formula: C28H30ClN3O3S

Molecular Weight: 524.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C

Standard InChI:  InChI=1S/C28H30ClN3O3S/c1-14-9-16(29)10-19(24(14)35-21-6-7-30-12-15(21)2)18-5-8-31-20-11-17(36-25(18)20)13-32-26(33)22-23(27(32)34)28(22,3)4/h5,8-11,15,21-23,30H,6-7,12-13H2,1-4H3/t15-,21+,22?,23?/m0/s1

Standard InChI Key:  LSPPODQSTNTKTE-AAORLSLPSA-N

Alternative Forms

1. Parent:

   

   ALA4635160

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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: 524.09

Molecular Weight (Monoisotopic): 523.1696

AlogP: 5.44

#Rotatable Bonds: 5

Polar Surface Area: 71.53

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 4.63

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.10

References

1. Leger PR, Hu DX, Biannic B, Bui M, Han X, Karbarz E, Maung J, Okano A, Osipov M, Shibuya GM, Young K, Higgs C, Abraham B, Bradford D, Cho C, Colas C, Jacobson S, Ohol YM, Pookot D, Rana P, Sanchez J, Shah N, Sun M, Wong S, Brockstedt DG, Kassner PD, Schwarz JB, Wustrow DJ..  (2020)  Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.,  63  (10): [PMID:32302140] [10.1021/acs.jmedchem.0c00245]

Source

Source(1):

• Scientific Literature