ID: ALA4564800

Max Phase: Preclinical

Molecular Formula: C21H23F3N6O2

Molecular Weight: 448.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C21H23F3N6O2/c1-29(2)11-3-10-25-19-20(26-13-14-4-6-15(7-5-14)21(22,23)24)27-17-9-8-16(30(31)32)12-18(17)28-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,27)

Standard InChI Key:  YBZGFLKKAVXFSH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 448.45

Molecular Weight (Monoisotopic): 448.1835

AlogP: 4.53

#Rotatable Bonds: 9

Polar Surface Area: 96.22

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 4.05

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.57

References

1. Ahammed KS, Pal R, Chakraborty J, Kanungo A, Purnima PS, Dutta S..  (2019)  DNA Structural Alteration Leading to Antibacterial Properties of 6-Nitroquinoxaline Derivatives.,  62  (17): [PMID:31390524] [10.1021/acs.jmedchem.9b00599]

2. Pal R, Chakraborty J, Mukhopadhyay TK, Kanungo A, Saha R, Chakraborty A, Patra D, Datta A, Dutta S..  (2022)  Substituent effect of benzyl moiety in nitroquinoxaline small molecules upon DNA binding: Cumulative destacking of DNA nucleobases leading to histone eviction.,  229  [PMID:34802835] [10.1016/j.ejmech.2021.113995]

Source

Source(1):

• Scientific Literature