ID: ALA30965

Max Phase: Preclinical

Molecular Formula: C11H16ClN5O5

Molecular Weight: 333.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(CCNC(=O)N(CCCl)N=O)n1c(=O)cc[nH]c1=O

Standard InChI:  InChI=1S/C11H16ClN5O5/c1-22-9(17-8(18)2-5-14-11(17)20)3-6-13-10(19)16(15-21)7-4-12/h2,5,9H,3-4,6-7H2,1H3,(H,13,19)(H,14,20)

Standard InChI Key:  XEMUMERSZJGYFF-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: 333.73

Molecular Weight (Monoisotopic): 333.0840

AlogP: 0.00

#Rotatable Bonds: 8

Polar Surface Area: 125.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa:

CX LogP: 0.10

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: -0.34

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