ID: ALA4571558

Max Phase: Preclinical

Molecular Formula: C21H23FN4O7

Molecular Weight: 462.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC1=CC(=O)c2c(c(Cn3c(=O)c(F)cn([C@H]4C[C@H](O)[C@@H](CO)O4)c3=O)c(C)n2C)C1=O

Standard InChI:  InChI=1S/C21H23FN4O7/c1-9-10(17-18(24(9)3)14(29)4-12(23-2)19(17)30)6-26-20(31)11(22)7-25(21(26)32)16-5-13(28)15(8-27)33-16/h4,7,13,15-16,23,27-28H,5-6,8H2,1-3H3/t13-,15+,16+/m0/s1

Standard InChI Key:  TZPZGHRIOXHHEN-NUEKZKHPSA-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: 462.43

Molecular Weight (Monoisotopic): 462.1551

AlogP: -1.03

#Rotatable Bonds: 5

Polar Surface Area: 144.79

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: -1.15

CX LogD: -1.15

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: 0.49

References

1. Jiho Y, Kurihara R, Kawai K, Yamada H, Uto Y, Tanabe K..  (2019)  Enzymatic activation of indolequinone-substituted 5-fluorodeoxyuridine prodrugs in hypoxic cells.,  29  (11): [PMID:30975626] [10.1016/j.bmcl.2019.04.003]

Source

Source(1):

• Scientific Literature