ID: ALA30668

Max Phase: Preclinical

Molecular Formula: C20H22ClFN6O8

Molecular Weight: 528.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=NN(CCCl)C(=O)NCCOC(CCNC(=O)c1ccccc1C(=O)O)n1cc(F)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C20H22ClFN6O8/c21-6-9-28(26-35)19(33)24-8-10-36-15(27-11-14(22)17(30)25-20(27)34)5-7-23-16(29)12-3-1-2-4-13(12)18(31)32/h1-4,11,15H,5-10H2,(H,23,29)(H,24,33)(H,31,32)(H,25,30,34)

Standard InChI Key:  SXASNTCRFVAHBO-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: 528.88

Molecular Weight (Monoisotopic): 528.1172

AlogP: 0.64

#Rotatable Bonds: 13

Polar Surface Area: 192.26

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.66

CX Basic pKa:

CX LogP: 0.84

CX LogD: -2.56

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: -0.82

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