N-(((2S,5S,6S)-5,6-bis(benzyloxy)hexahydrofuro[3,2-b]furan-2-yl)methyl)-4-(hydroxyamino)benzenesulfinamide

ID: ALA5197181

Chembl Id: CHEMBL5197181

PubChem CID: 168288122

Max Phase: Preclinical

Molecular Formula: C27H30N2O6S

Molecular Weight: 510.61

Names and Identifiers

Canonical SMILES:  [O-][S+](NC[C@@H]1CC2O[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2O1)c1ccc(NO)cc1

Standard InChI:  InChI=1S/C27H30N2O6S/c30-29-21-11-13-23(14-12-21)36(31)28-16-22-15-24-25(34-22)26(32-17-19-7-3-1-4-8-19)27(35-24)33-18-20-9-5-2-6-10-20/h1-14,22,24-30H,15-18H2/t22-,24?,25?,26-,27-,36?/m0/s1

Standard InChI Key:  IYGOSRARLFXYDY-IZGKVKGLSA-N

Alternative Forms

1. Parent:

   

   ALA5197181

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.61

Molecular Weight (Monoisotopic): 510.1825

AlogP: 3.78

#Rotatable Bonds: 11

Polar Surface Area: 104.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.48

CX Basic pKa: 3.32

CX LogP: 3.17

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: 0.75

References

1. Korzeniecki C, Priefer R..  (2021)  Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway.,  211  [PMID:33228976] [10.1016/j.ejmech.2020.113006]

Source

Source(1):

• Scientific Literature