ID: ALA5173181

Max Phase: Preclinical

Molecular Formula: C25H27N3O2

Molecular Weight: 401.51

Representations

Canonical SMILES:  CN1CCCCC1CCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Cc2ccccc2/1

Standard InChI:  InChI=1S/C25H27N3O2/c1-28-14-7-6-9-18(28)13-15-30-27-24-19-10-3-2-8-17(19)16-21(24)23-20-11-4-5-12-22(20)26-25(23)29/h2-5,8,10-12,18H,6-7,9,13-16H2,1H3,(H,26,29)/b23-21+,27-24+

Standard InChI Key:  QPVIMKGAARTVTE-BTYMCAMKSA-N

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

Properties

Molecular Weight: 401.51

Molecular Weight (Monoisotopic): 401.2103

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 53.93

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.24

CX Basic pKa: 9.60

CX LogP: 4.05

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.06

References

1. Lee SB, Chang TY, Lee NZ, Yu ZY, Liu CY, Lee HY..  (2022)  Design, synthesis and biological evaluation of bisindole derivatives as anticancer agents against Tousled-like kinases.,  227  [PMID:34662748] [10.1016/j.ejmech.2021.113904]

Source

Source(1):

• Scientific Literature