ID: ALA3989812

Max Phase: Phase

Molecular Formula: C10H24N2O8S2

Molecular Weight: 364.44

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-122402
Synonyms from Alternative Forms(1):

Canonical SMILES:  CS(=O)(=O)OCCNC[C@@H](O)[C@@H](O)CNCCOS(C)(=O)=O

Standard InChI:  InChI=1S/C10H24N2O8S2/c1-21(15,16)19-5-3-11-7-9(13)10(14)8-12-4-6-20-22(2,17)18/h9-14H,3-8H2,1-2H3/t9-,10+

Standard InChI Key:  BYZJBHCTZJGJFV-AOOOYVTPSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 364.44

Molecular Weight (Monoisotopic): 364.0974

AlogP: -3.16

#Rotatable Bonds: 13

Polar Surface Area: 151.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa: 8.34

CX LogP: -3.33

CX LogD: -4.77

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.19

Np Likeness Score: -0.01

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names