N-(3-(2-(5-methyl-1H-benzo[d]imidazol-2-yl)ethyl)phenyl)-1-(pyrrolidin-1-ylsulfonyl)piperidine-3-carboxamide

ID: ALA4798059

PubChem CID: 20933755

Max Phase: Preclinical

Molecular Formula: C26H33N5O3S

Molecular Weight: 495.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(CCc3cccc(NC(=O)C4CCCN(S(=O)(=O)N5CCCC5)C4)c3)nc2c1

Standard InChI:  InChI=1S/C26H33N5O3S/c1-19-9-11-23-24(16-19)29-25(28-23)12-10-20-6-4-8-22(17-20)27-26(32)21-7-5-15-31(18-21)35(33,34)30-13-2-3-14-30/h4,6,8-9,11,16-17,21H,2-3,5,7,10,12-15,18H2,1H3,(H,27,32)(H,28,29)

Standard InChI Key:  NRMUDLHKZHSPPI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4798059

   N-{3-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]phenyl}-1-(pyrrolidin-1-ylsulfonyl)piperidine-3-carboxamide

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: 495.65

Molecular Weight (Monoisotopic): 495.2304

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 98.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.80

CX Basic pKa: 6.61

CX LogP: 3.17

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.83

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature