Bis((R)-3-(methoxymethyl)morpholin-4-yl-thiocarbonyl)disulfide

ID: ALA4092859

Chembl Id: CHEMBL4092859

PubChem CID: 137653481

Max Phase: Preclinical

Molecular Formula: C14H24N2O4S4

Molecular Weight: 412.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC

Standard InChI:  InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1

Standard InChI Key:  UFRHUTDVBLSOCA-VXGBXAGGSA-N

Alternative Forms

1. Parent:

   

   ALA4092859

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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: 412.62

Molecular Weight (Monoisotopic): 412.0619

AlogP: 1.63

#Rotatable Bonds: 4

Polar Surface Area: 43.40

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -0.50

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