ID: ALA31024

Max Phase: Preclinical

Molecular Formula: C10H13ClFN5O4S

Molecular Weight: 353.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSC(CNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H13ClFN5O4S/c1-22-7(4-13-9(19)17(15-21)3-2-11)16-5-6(12)8(18)14-10(16)20/h5,7H,2-4H2,1H3,(H,13,19)(H,14,18,20)

Standard InChI Key:  PDHDKLAKLKCEPQ-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: 353.76

Molecular Weight (Monoisotopic): 353.0361

AlogP: 0.47

#Rotatable Bonds: 7

Polar Surface Area: 116.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.16

CX Basic pKa:

CX LogP: 0.74

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.42

Np Likeness Score: -0.88

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