ID: ALA1490434

Max Phase: Phase

Molecular Formula: C6H13N5O

Molecular Weight: 171.20

Molecule Type: Small molecule

Representations

Synonyms (4): ABOB | SKF 8898-A | SKF-8898-A | SKF-8898A
Synonyms from Alternative Forms(4):

Canonical SMILES:  N=C(N)NC(=N)N1CCOCC1

Standard InChI:  InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)

Standard InChI Key:  KJHOZAZQWVKILO-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 171.20

Molecular Weight (Monoisotopic): 171.1120

AlogP: -1.26

#Rotatable Bonds: 0

Polar Surface Area: 98.22

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.85

CX LogP: -1.14

CX LogD: -5.70

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.27

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

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

4. PubChem BioAssay data set, 

5. Magri A, Reilly R, Scalacci N, Radi M, Hunter M, Ripoll M, Patel AH, Castagnolo D..  (2015)  Rethinking the old antiviral drug moroxydine: Discovery of novel analogues as anti-hepatitis C virus (HCV) agents.,  25  (22): [PMID:26428870] [10.1016/j.bmcl.2015.09.029]

6. WHO Anatomical Therapeutic Chemical Classification, 

7. Tonelli M, Espinoza S, Gainetdinov RR, Cichero E..  (2017)  Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies.,  127  [PMID:27823885] [10.1016/j.ejmech.2016.10.058]

8. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

9. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

10. Grytsai O, Myrgorodska I, Rocchi S, Ronco C, Benhida R..  (2021)  Biguanides drugs: Past success stories and promising future for drug discovery.,  224  [PMID:34364161] [10.1016/j.ejmech.2021.113726]

Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6