ID: ALA4855491

Max Phase: Preclinical

Molecular Formula: C32H34N6O2

Molecular Weight: 534.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCOc1ccc2c(ccn2-c2ccc3ccc(-n4ccc5cc(OCCN(C)C)ccc54)nc3n2)c1

Standard InChI:  InChI=1S/C32H34N6O2/c1-35(2)17-19-39-26-7-9-28-24(21-26)13-15-37(28)30-11-5-23-6-12-31(34-32(23)33-30)38-16-14-25-22-27(8-10-29(25)38)40-20-18-36(3)4/h5-16,21-22H,17-20H2,1-4H3

Standard InChI Key:  WOVLVLKGPJYIQJ-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: 534.66

Molecular Weight (Monoisotopic): 534.2743

AlogP: 5.40

#Rotatable Bonds: 10

Polar Surface Area: 60.58

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.05

CX LogP: 6.11

CX LogD: 3.38

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.69

References

1. Wang Y, Li C, Hao X, Wang L, Ma X, Jin R, Kang C, Gao L..  (2021)  A naphthyridine-indole ligand for selective stabilization of G-quadruplexes and conformational conversion of hybrid topology.,  48  [PMID:34560615] [10.1016/j.bmc.2021.116416]

Source

Source(1):

• Scientific Literature