ID: ALA1232979

Max Phase: Preclinical

Molecular Formula: C10H18N2O4

Molecular Weight: 230.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1

Standard InChI Key:  IHKWXDCSAKJQKM-SRQGCSHVSA-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: 230.26

Molecular Weight (Monoisotopic): 230.1267

AlogP: -2.34

#Rotatable Bonds: 1

Polar Surface Area: 93.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa: 8.30

CX LogP: -2.84

CX LogD: -3.80

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.41

Np Likeness Score: 1.23

References

1. Brunhofer G, Fallarero A, Karlsson D, Batista-Gonzalez A, Shinde P, Gopi Mohan C, Vuorela P..  (2012)  Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine.,  20  (22): [PMID:23062825] [10.1016/j.bmc.2012.09.040]

2. Boyd RE, Lee G, Rybczynski P, Benjamin ER, Khanna R, Wustman BA, Valenzano KJ..  (2013)  Pharmacological chaperones as therapeutics for lysosomal storage diseases.,  56  (7): [PMID:23363020] [10.1021/jm301557k]

3. Karhu E, Isojärvi J, Vuorela P, Hanski L, Fallarero A..  (2017)  Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy.,  80  (10): [PMID:29043803] [10.1021/acs.jnatprod.6b01052]

4.  (2016)  Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data