4-(azepan-1-ylmethyl)-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]benzofuran-3-carboxamide

ID: ALA5172233

Chembl Id: CHEMBL5172233

PubChem CID: 121477956

Max Phase: Preclinical

Molecular Formula: C24H25F3N2O3

Molecular Weight: 446.47

Names and Identifiers

Canonical SMILES:  Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)

Standard InChI Key:  CCAKHVBCBLIIEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172233

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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: 446.47

Molecular Weight (Monoisotopic): 446.1817

AlogP: 6.09

#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: 3.99

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.14

References

1. 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(1):

• Scientific Literature