ID: ALA235557

Max Phase: Preclinical

Molecular Formula: C6H11N5O

Molecular Weight: 169.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)[C@@H](N)Cc1c[nH]cn1

Standard InChI:  InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1

Standard InChI Key:  HIQSHBQGIXVMBC-YFKPBYRVSA-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: 169.19

Molecular Weight (Monoisotopic): 169.0964

AlogP: -1.73

#Rotatable Bonds: 3

Polar Surface Area: 109.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.27

CX Basic pKa: 7.52

CX LogP: -2.11

CX LogD: -2.49

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.24

Np Likeness Score: -0.37

References

1. Guiotto A, Ruzza P, Babizhayev MA, Calderan A..  (2007)  Malondialdehyde scavenging and aldose-derived Schiff bases' transglycation properties of synthetic histidyl-hydrazide carnosine analogs.,  15  (18): [PMID:17604632] [10.1016/j.bmc.2007.06.029]

2. Noguchi K, Ali TFS, Miyoshi J, Orito K, Negoto T, Biswas T, Taira N, Koga R, Okamoto Y, Fujita M, Otsuka M, Morioka M..  (2019)  Neuroprotective effects of a novel carnosine-hydrazide derivative on hippocampal CA1 damage after transient cerebral ischemia.,  163  [PMID:30522055] [10.1016/j.ejmech.2018.11.060]

Source

Source(1):

• Scientific Literature