(1R,1'R,4R,4'R)-4,4'-(1,4-phenylenebis(methylene))bis(1-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

ID: ALA4555191

Chembl Id: CHEMBL4555191

PubChem CID: 132037266

Max Phase: Preclinical

Molecular Formula: C22H26N4O6S4

Molecular Weight: 570.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@]2(Cc3ccc(C[C@]45SS[C@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@]1(CO)C(=O)N2C

Standard InChI:  InChI=1S/C22H26N4O6S4/c1-23-17(31)21(11-27)25(3)15(29)19(23,33-35-21)9-13-5-7-14(8-6-13)10-20-16(30)26(4)22(12-28,36-34-20)18(32)24(20)2/h5-8,27-28H,9-12H2,1-4H3/t19-,20-,21-,22-/m1/s1

Standard InChI Key:  WGLWNZBIJQLQOG-GXRSIYKFSA-N

Alternative Forms

1. Parent:

   

   ALA4555191

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 570.74

Molecular Weight (Monoisotopic): 570.0735

AlogP: 0.19

#Rotatable Bonds: 6

Polar Surface Area: 121.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: ┄

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: 0.77

References

1. Li J, Xi W, Li X, Sun H, Li Y..  (2019)  Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy.,  27  (7): [PMID:30819620] [10.1016/j.bmc.2019.01.042]

Source

Source(1):

• Scientific Literature