5-(4-(ethylsulfonyl)phenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

ID: ALA5204647

PubChem CID: 52914938

Max Phase: Preclinical

Molecular Formula: C28H32N4O3S

Molecular Weight: 504.66

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)cc1

Standard InChI:  InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-19(7-9-21)23-15-22(28(33)30-20-10-12-32(4)13-11-20)18(3)26-25(23)24-14-17(2)16-29-27(24)31-26/h6-9,14-16,20H,5,10-13H2,1-4H3,(H,29,31)(H,30,33)

Standard InChI Key:  LVTJOOUVDDUTJP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204647

   5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.66

Molecular Weight (Monoisotopic): 504.2195

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 95.16

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa: 8.54

CX LogP: 3.37

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.06

References

1. Faisal M, Kim JH, Yoo KH, Roh EJ, Hong SS, Lee SH..  (2021)  Development and Therapeutic Potential of NUAKs Inhibitors.,  64  (1.0): [PMID:33356242] [10.1021/acs.jmedchem.0c00533]

Source

Source(1):

• Scientific Literature