(1S,4S)-1-(hydroxymethyl)-4-(4-(4-(((1S,4S)-1-(hydroxymethyl)-7-methyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-4-yl)methyl)phenethyl)benzyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

ID: ALA4542925

Chembl Id: CHEMBL4542925

PubChem CID: 155551940

Max Phase: Preclinical

Molecular Formula: C29H32N4O6S4

Molecular Weight: 660.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@]2(Cc3ccc(CCc4ccc(C[C@@]56SS[C@@](CO)(C(=O)N5C)N(C)C6=O)cc4)cc3)NC(=O)[C@]1(CO)SS2

Standard InChI:  InChI=1S/C29H32N4O6S4/c1-31-23(37)26(30-22(36)28(31,16-34)42-40-26)14-20-10-6-18(7-11-20)4-5-19-8-12-21(13-9-19)15-27-24(38)33(3)29(17-35,43-41-27)25(39)32(27)2/h6-13,34-35H,4-5,14-17H2,1-3H3,(H,30,36)/t26-,27-,28-,29-/m0/s1

Standard InChI Key:  UUONGCFZYQAMCW-DZUOILHNSA-N

Alternative Forms

1. Parent:

   

   ALA4542925

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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: 660.87

Molecular Weight (Monoisotopic): 660.1205

AlogP: 1.64

#Rotatable Bonds: 9

Polar Surface Area: 130.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.20

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: 0.67

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