ID: ALA2017009

Max Phase: Preclinical

Molecular Formula: C16H26N6O6S

Molecular Weight: 430.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H26N6O6S/c1-16(2,3)4-5-18-13-10-14(20-7-19-13)22(8-21-10)15-12(24)11(23)9(28-15)6-27-29(17,25)26/h7-9,11-12,15,23-24H,4-6H2,1-3H3,(H2,17,25,26)(H,18,19,20)/t9-,11-,12-,15-/m1/s1

Standard InChI Key:  CJQFWIMRFWPNOZ-SDBHATRESA-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: 430.49

Molecular Weight (Monoisotopic): 430.1635

AlogP: -0.49

#Rotatable Bonds: 7

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: 3.76

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: 0.27

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