Bis(1,4-oxazepan-4-yl-thiocarbonyl)disulfide

ID: ALA4099635

Chembl Id: CHEMBL4099635

PubChem CID: 137659540

Max Phase: Preclinical

Molecular Formula: C12H20N2O2S4

Molecular Weight: 352.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1

Standard InChI:  InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2

Standard InChI Key:  DIPZWMXJRGSEOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4099635

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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

Calculated Properties

Molecular Weight: 352.57

Molecular Weight (Monoisotopic): 352.0408

AlogP: 2.38

#Rotatable Bonds: ┄

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -0.99

References

1. Liu Y, Xie Z, Zhao D, Zhu J, Mao F, Tang S, Xu H, Luo C, Geng M, Huang M, Li J..  (2017)  Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors.,  60  (6): [PMID:28230989] [10.1021/acs.jmedchem.6b01245]

Source

Source(1):

• Scientific Literature