ID: ALA2017012

Max Phase: Preclinical

Molecular Formula: C17H28N6O6S

Molecular Weight: 444.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H28N6O6S/c1-3-4-5-6-10(2)22-15-12-16(20-8-19-15)23(9-21-12)17-14(25)13(24)11(29-17)7-28-30(18,26)27/h8-11,13-14,17,24-25H,3-7H2,1-2H3,(H2,18,26,27)(H,19,20,22)/t10?,11-,13-,14-,17-/m1/s1

Standard InChI Key:  JOYFUXLTFYDYIQ-QIFOKDCASA-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: 444.51

Molecular Weight (Monoisotopic): 444.1791

AlogP: 0.05

#Rotatable Bonds: 10

Polar Surface Area: 174.71

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.30

CX Basic pKa: 3.73

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 0.49

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