SID24390262

ID: ALA1358584

Chembl Id: CHEMBL1358584

Cas Number: 880440-91-5

PubChem CID: 7540297

Max Phase: Preclinical

Molecular Formula: C24H28N2O3

Molecular Weight: 392.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCCCC4)c23)cc1

Standard InChI:  InChI=1S/C24H28N2O3/c1-16-7-9-18(10-8-16)25-24(28)22-17(2)29-21-12-11-20(27)19(23(21)22)15-26-13-5-3-4-6-14-26/h7-12,27H,3-6,13-15H2,1-2H3,(H,25,28)

Standard InChI Key:  WHZKKSJWHVBOII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1358584

   4-(azepan-1-ylmethyl)-5-hydroxy-2-methyl-N-(4-methylphenyl)-1-benzofuran-3-carboxamide

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: 392.50

Molecular Weight (Monoisotopic): 392.2100

AlogP: 5.38

#Rotatable Bonds: 4

Polar Surface Area: 65.71

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.69

CX Basic pKa: 9.63

CX LogP: 3.62

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

2. Rizvi NF, Smith GF..  (2017)  RNA as a small molecule druggable target.,  27  (23): [PMID:29097169] [10.1016/j.bmcl.2017.10.052]

3. Neidle S..  (2016)  Quadruplex Nucleic Acids as Novel Therapeutic Targets.,  59  (13): [PMID:26840940] [10.1021/acs.jmedchem.5b01835]

4. Chaudhuri R, Bhattacharya S, Dash J, Bhattacharya S..  (2021)  Recent Update on Targeting c-MYC G-Quadruplexes by Small Molecules for Anticancer Therapeutics.,  64  (1.0): [PMID:33355454] [10.1021/acs.jmedchem.0c01145]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays