(4-((4-chlorophenyl)sulfonyl)piperazin-1-yl)(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)methanone

ID: ALA5273055

Chembl Id: CHEMBL5273055

Max Phase: Preclinical

Molecular Formula: C28H23ClN4O3S

Molecular Weight: 531.04

Names and Identifiers

Canonical SMILES:  O=C(c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C28H23ClN4O3S/c29-20-10-12-21(13-11-20)37(35,36)33-16-14-32(15-17-33)28(34)25-18-23-22-8-4-5-9-24(22)30-27(23)26(31-25)19-6-2-1-3-7-19/h1-13,18,30H,14-17H2

Standard InChI Key:  RSSUQGMMZFQINR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273055

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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: 531.04

Molecular Weight (Monoisotopic): 530.1179

AlogP: 5.18

#Rotatable Bonds: 4

Polar Surface Area: 86.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.36

CX Basic pKa: 1.53

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.28

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature