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

ID: ALA5274829

Chembl Id: CHEMBL5274829

Max Phase: Preclinical

Molecular Formula: C28H24N4O3S

Molecular Weight: 496.59

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H24N4O3S/c33-28(31-15-17-32(18-16-31)36(34,35)21-11-5-2-6-12-21)25-19-23-22-13-7-8-14-24(22)29-27(23)26(30-25)20-9-3-1-4-10-20/h1-14,19,29H,15-18H2

Standard InChI Key:  KYJLNQLOFWJHOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274829

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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: 496.59

Molecular Weight (Monoisotopic): 496.1569

AlogP: 4.53

#Rotatable Bonds: 4

Polar Surface Area: 86.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.36

CX Basic pKa: 1.53

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.15

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