ID: ALA3527552

Max Phase: Preclinical

Molecular Formula: C10H15N5O8S

Molecular Weight: 365.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C10H15N5O8S/c11-6(9(19)12-1-8(17)18)2-24-3-7(16)13-4-10(5-13,14(20)21)15(22)23/h6H,1-5,11H2,(H,12,19)(H,17,18)/t6-/m0/s1

Standard InChI Key:  TXIBECGXJIBQLR-LURJTMIESA-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: 365.32

Molecular Weight (Monoisotopic): 365.0641

AlogP: -2.66

#Rotatable Bonds: 9

Polar Surface Area: 199.01

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.33

CX Basic pKa: 7.75

CX LogP: -4.61

CX LogD: -4.75

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.22

Np Likeness Score: -0.45

References

1. Scicinski J, Oronsky B, Taylor M, Luo G, Musick T, Marini J, Adams CM, Fitch WL..  (2012)  Preclinical evaluation of the metabolism and disposition of RRx-001, a novel investigative anticancer agent.,  40  (9): [PMID:22699395] [10.1124/dmd.112.046755]

Source

Source(1):

• Scientific Literature