ID: ALA3526801

Max Phase: Preclinical

Molecular Formula: C15H23N5O8S

Molecular Weight: 433.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC(=NO)C1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C15H23N5O8S/c16-9(1-2-12(22)23)14(26)18-10(15(27)17-3-13(24)25)6-29-7-11(21)20-4-8(5-20)19-28/h9-10,28H,1-7,16H2,(H,17,27)(H,18,26)(H,22,23)(H,24,25)/t9-,10-/m0/s1

Standard InChI Key:  GYWPWYAWOOMMLH-UWVGGRQHSA-N

Associated Targets(Human)

Whole blood 398 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Whole blood 71 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 433.44Molecular Weight (Monoisotopic): 433.1267AlogP: -2.73#Rotatable Bonds: 12
Polar Surface Area: 211.72Molecular Species: ACIDHBA: 9HBD: 6
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.45CX Basic pKa: 8.14CX LogP: -6.47CX LogD: -9.38
Aromatic Rings: 0Heavy Atoms: 29QED Weighted: 0.14Np Likeness Score: -0.11

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