ID: ALA432469

Max Phase: Preclinical

Molecular Formula: C12H17ClFN5O6

Molecular Weight: 381.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=NN(CCCl)C(=O)NCCOC(CCO)n1cc(F)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H17ClFN5O6/c13-2-4-19(17-24)11(22)15-3-6-25-9(1-5-20)18-7-8(14)10(21)16-12(18)23/h7,9,20H,1-6H2,(H,15,22)(H,16,21,23)

Standard InChI Key:  UQPOXGBUWZIYLG-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: 381.75

Molecular Weight (Monoisotopic): 381.0851

AlogP: -0.49

#Rotatable Bonds: 10

Polar Surface Area: 146.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.08

CX Basic pKa:

CX LogP: -0.39

CX LogD: -0.47

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: -0.66

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