ID: ALA1171694

Max Phase: Preclinical

Molecular Formula: C16H28N4O5S

Molecular Weight: 388.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCC1SCC2NC(=O)NC21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H28N4O5S/c21-6-9-15(24)14(23)8(18-9)5-17-12(22)4-2-1-3-11-13-10(7-26-11)19-16(25)20-13/h8-11,13-15,18,21,23-24H,1-7H2,(H,17,22)(H2,19,20,25)/t8-,9-,10?,11?,13?,14-,15-/m1/s1

Standard InChI Key:  RJDOSQYVCVIUIH-DFFGHCKCSA-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: 388.49

Molecular Weight (Monoisotopic): 388.1780

AlogP: -2.12

#Rotatable Bonds: 8

Polar Surface Area: 142.95

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.02

CX Basic pKa: 8.67

CX LogP: -2.63

CX LogD: -3.92

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: 0.42

References

1. Pototschnig G, De Csáky CM, Burke JR, Schitter G, Stütz AE, Tarling CA, Withers SG, Wrodnigg TM..  (2010)  Synthesis and biological evaluation of novel biotin-iminoalditol conjugates.,  20  (14): [PMID:20610152] [10.1016/j.bmcl.2010.05.084]

Source

Source(1):

• Scientific Literature