1-((R)-3-(1H-benzo[d]imidazol-2-yl)morpholino)-3-(2-(5-methylbiphenyl-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one

ID: ALA4447716

PubChem CID: 123132902

Max Phase: Preclinical

Molecular Formula: C34H31N5O2

Molecular Weight: 541.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1

Standard InChI Key:  NWWYHKMOCXEJLJ-PMERELPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4447716

   ---

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: 541.66

Molecular Weight (Monoisotopic): 541.2478

AlogP: 6.61

#Rotatable Bonds: 6

Polar Surface Area: 86.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 4.93

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -0.88

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