N-Hydroxy-4-(((1-(p-tolyl)-9H-pyrido[3,4-b]indol-3-yl)amino)methyl)benzamide

ID: ALA4288953

Chembl Id: CHEMBL4288953

PubChem CID: 145986322

Max Phase: Preclinical

Molecular Formula: C26H22N4O2

Molecular Weight: 422.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C26H22N4O2/c1-16-6-10-18(11-7-16)24-25-21(20-4-2-3-5-22(20)28-25)14-23(29-24)27-15-17-8-12-19(13-9-17)26(31)30-32/h2-14,28,32H,15H2,1H3,(H,27,29)(H,30,31)

Standard InChI Key:  FKOFCAHTEAXSJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4288953

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.49

Molecular Weight (Monoisotopic): 422.1743

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 90.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa: 5.90

CX LogP: 5.06

CX LogD: 5.04

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.69

References

1. Ling Y, Guo J, Yang Q, Zhu P, Miao J, Gao W, Peng Y, Yang J, Xu K, Xiong B, Liu G, Tao J, Luo L, Zhu Q, Zhang Y..  (2018)  Development of novel β-carboline-based hydroxamate derivatives as HDAC inhibitors with antiproliferative and antimetastatic activities in human cancer cells.,  144  [PMID:29288941] [10.1016/j.ejmech.2017.12.061]

2. 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