ID: ALA31921

Max Phase: Preclinical

Molecular Formula: C14H14ClF2N7O6

Molecular Weight: 449.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=NN(CCCl)C(=O)NCCC(n1cc(F)c(=O)[nH]c1=O)n1c(=O)[nH]cc(F)c1=O

Standard InChI:  InChI=1S/C14H14ClF2N7O6/c15-2-4-23(21-30)12(27)18-3-1-9(22-6-8(17)10(25)20-14(22)29)24-11(26)7(16)5-19-13(24)28/h5-6,9H,1-4H2,(H,18,27)(H,19,28)(H,20,25,29)

Standard InChI Key:  FVWXMXLWYBNFRI-UHFFFAOYSA-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: 449.76

Molecular Weight (Monoisotopic): 449.0662

AlogP: -0.97

#Rotatable Bonds: 8

Polar Surface Area: 171.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.03

CX Basic pKa:

CX LogP: -0.25

CX LogD: -0.35

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -0.72

References

1. McElhinney RS, McCormick JE, Bibby MC, Double JA, Radacic M, Dumont P..  (1996)  Nucleoside analogs. 14. The synthesis of antitumor activity in mice of molecular combinations of 5-fluorouracil and N-(2-Chloroethyl)-N-nitrosourea moieties separated by a three-carbon chain.,  39  (7): [PMID:8691470] [10.1021/jm9507237]

Source

Source(1):

• Scientific Literature