ID: ALA5183686

Max Phase: Preclinical

Molecular Formula: C20H23IN6O2

Molecular Weight: 506.35

Representations

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

Standard InChI:  InChI=1S/C20H23IN6O2/c1-26(2)11-3-10-22-19-20(23-13-14-4-6-15(21)7-5-14)24-17-9-8-16(27(28)29)12-18(17)25-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)(H,23,24)

Standard InChI Key:  VDGNWHQOBCACJC-UHFFFAOYSA-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: 506.35

Molecular Weight (Monoisotopic): 506.0927

AlogP: 4.12

#Rotatable Bonds: 9

Polar Surface Area: 96.22

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 4.11

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: -1.68

References

1. 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