N-(4-(2-hydroxybenzamido)butyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

ID: ALA5268124

Chembl Id: CHEMBL5268124

Max Phase: Preclinical

Molecular Formula: C24H24N4O3

Molecular Weight: 416.48

Names and Identifiers

Canonical SMILES:  Cc1nc(C(=O)NCCCCNC(=O)c2ccccc2O)cc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C24H24N4O3/c1-15-22-18(16-8-2-4-10-19(16)28-22)14-20(27-15)24(31)26-13-7-6-12-25-23(30)17-9-3-5-11-21(17)29/h2-5,8-11,14,28-29H,6-7,12-13H2,1H3,(H,25,30)(H,26,31)

Standard InChI Key:  KOYPNTYCHCFQAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268124

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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: 416.48

Molecular Weight (Monoisotopic): 416.1848

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.19

CX Basic pKa: 2.78

CX LogP: 3.26

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.38

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