ID: ALA2017014

Max Phase: Preclinical

Molecular Formula: C15H22N6O7S

Molecular Weight: 430.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCC4CCCO4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H22N6O7S/c16-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-2-1-3-26-8/h6-9,11-12,15,22-23H,1-5H2,(H2,16,24,25)(H,17,18,19)/t8?,9-,11-,12-,15-/m1/s1

Standard InChI Key:  BCVUNUMFMTTZPQ-YXYADJKSSA-N

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

Properties

Molecular Weight: 430.44

Molecular Weight (Monoisotopic): 430.1271

AlogP: -1.74

#Rotatable Bonds: 7

Polar Surface Area: 183.94

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa: 4.71

CX LogP: -1.89

CX LogD: -1.89

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: 0.31

References

1. Lukkarila JL, da Silva SR, Ali M, Shahani VM, Xu GW, Berman J, Roughton A, Dhe-Paganon S, Schimmer AD, Gunning PT..  (2011)  Identification of NAE Inhibitors Exhibiting Potent Activity in Leukemia Cells: Exploring the Structural Determinants of NAE Specificity.,  2  (8): [PMID:24900352] [10.1021/ml2000615]

Source

Source(1):

• Scientific Literature