3-cyclohexyl-N-(cyclopropylsulfonyl)-1-methyl-2-(2-morpholinopyrimidin-5-yl)-1H-indole-6-carboxamide

ID: ALA4537869

PubChem CID: 155548729

Max Phase: Preclinical

Molecular Formula: C27H33N5O4S

Molecular Weight: 523.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(-c2cnc(N3CCOCC3)nc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21

Standard InChI:  InChI=1S/C27H33N5O4S/c1-31-23-15-19(26(33)30-37(34,35)21-8-9-21)7-10-22(23)24(18-5-3-2-4-6-18)25(31)20-16-28-27(29-17-20)32-11-13-36-14-12-32/h7,10,15-18,21H,2-6,8-9,11-14H2,1H3,(H,30,33)

Standard InChI Key:  SNJXDEQKKQKJQY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537869

   ---

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: 523.66

Molecular Weight (Monoisotopic): 523.2253

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 106.42

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.08

CX Basic pKa: 2.48

CX LogP: 3.58

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -1.03

References

1. Wu YJ, Venables B, Guernon J, Chen J, Sit SY, Rajamani R, Knox RJ, Matchett M, Pieschl RL, Herrington J, Bristow LJ, Meanwell NA, Thompson LA, Dzierba C..  (2019)  Discovery of new indole-based acylsulfonamide Na_v1.7 inhibitors.,  29  (4): [PMID:30638874] [10.1016/j.bmcl.2018.12.013]

Source

Source(1):

• Scientific Literature