ID: ALA2334242

Max Phase: Preclinical

Molecular Formula: C6H13ClN4O6S2

Molecular Weight: 336.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(N=O)C(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O

Standard InChI:  InChI=1S/C6H13ClN4O6S2/c1-9(8-13)6(12)11(19(3,16)17)10(5-4-7)18(2,14)15/h4-5H2,1-3H3

Standard InChI Key:  MYMCNWSCAQJBNL-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: 336.78

Molecular Weight (Monoisotopic): 335.9965

AlogP: -0.60

#Rotatable Bonds: 6

Polar Surface Area: 124.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.25

CX LogD: -1.25

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: -0.44

References

1. Zhu R, Baumann RP, Patridge E, Penketh PG, Shyam K, Ishiguro K, Sartorelli AC..  (2013)  Chloroethylating and methylating dual function antineoplastic agents display superior cytotoxicity against repair proficient tumor cells.,  23  (6): [PMID:23395657] [10.1016/j.bmcl.2013.01.016]

Source

Source(1):

• Scientific Literature