ID: ALA4293358

Max Phase: Preclinical

Molecular Formula: C5H8N4O2

Molecular Weight: 156.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=N[C@@H](C(=O)O)[C@@H]1C[C@H]1N

Standard InChI:  InChI=1S/C5H8N4O2/c6-3-1-2(3)4(5(10)11)8-9-7/h2-4H,1,6H2,(H,10,11)/t2-,3-,4-/m1/s1

Standard InChI Key:  FIAWXHLRPQCSLH-BXXZVTAOSA-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: 156.14

Molecular Weight (Monoisotopic): 156.0647

AlogP: 0.10

#Rotatable Bonds: 3

Polar Surface Area: 112.08

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.30

CX Basic pKa: 10.03

CX LogP: -3.83

CX LogD: -3.06

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.34

Np Likeness Score: 0.80

References

1. Suemasa A, Watanabe M, Kobayashi T, Suzuki H, Fukuda H, Minami M, Shuto S..  (2018)  Design and synthesis of cyclopropane-based conformationally restricted GABA analogues as selective inhibitors for betaine/GABA transporter 1.,  28  (20): [PMID:30177378] [10.1016/j.bmcl.2018.08.031]

Source

Source(1):

• Scientific Literature