3-(difluoromethyl)-N-(6-((5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)biphenyl-3-yl)-1-isopropyl-1H-pyrazole-5-carboxamide

ID: ALA4528101

Cas Number: 2375740-98-8

PubChem CID: 129892190

Product Number: C648681, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H29F2N5O2

Molecular Weight: 505.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(C(F)F)cc1C(=O)Nc1ccc([C@H]2[C@@H](O)CCCc3cncn32)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1

Standard InChI Key:  ANNKHJQLDMGQFM-UIOOFZCWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528101

   CSN5i-3

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: 505.57

Molecular Weight (Monoisotopic): 505.2289

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 84.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 4.33

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.77

References

1. Schauer NJ, Magin RS, Liu X, Doherty LM, Buhrlage SJ..  (2020)  Advances in Discovering Deubiquitinating Enzyme (DUB) Inhibitors.,  63  (6): [PMID:31682427] [10.1021/acs.jmedchem.9b01138]

2. Perez, Christian C and 8 more authors.  2017-02-23  Discovery of an Inhibitor of the Proteasome Subunit Rpn11.  [PMID:28191850]

Source

Source(1):

• Scientific Literature