ID: ALA2008925

Max Phase: Preclinical

Molecular Formula: C26H18FN3O5

Molecular Weight: 471.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1

Standard InChI:  InChI=1S/C26H18FN3O5/c27-17-7-15-22-25(23(17)29-6-5-12(28)10-29)35-21-8-14-13-3-1-2-4-19(13)34-20(14)9-18(21)30(22)11-16(24(15)31)26(32)33/h1-4,7-9,11-12H,5-6,10,28H2,(H,32,33)/t12-/m0/s1

Standard InChI Key:  MVQGDECFIIBKAY-LBPRGKRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 471.44

Molecular Weight (Monoisotopic): 471.1230

AlogP: 4.37

#Rotatable Bonds: 2

Polar Surface Area: 110.93

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.27

CX Basic pKa: 9.63

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.20

References

1. Xu H, Hurley LH..  (2022)  A first-in-class clinical G-quadruplex-targeting drug. The bench-to-bedside translation of the fluoroquinolone QQ58 to CX-5461 (Pidnarulex).,  77  [PMID:36195286] [10.1016/j.bmcl.2022.129016]

Source

Source(1):

• Scientific Literature