ID: ALA2047750

Max Phase: Preclinical

Molecular Formula: C12H19N7O8

Molecular Weight: 389.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]

Standard InChI:  InChI=1S/C12H19N7O8/c13-2-1-11(20)17-10(3-8-4-14-7-16-8)12(21)15-5-9(27-19(24)25)6-26-18(22)23/h4,7,9-10H,1-3,5-6,13H2,(H,14,16)(H,15,21)(H,17,20)/t9-,10+/m1/s1

Standard InChI Key:  RJMZKCMRTSJNMX-ZJUUUORDSA-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: 389.33

Molecular Weight (Monoisotopic): 389.1295

AlogP: -2.31

#Rotatable Bonds: 13

Polar Surface Area: 217.64

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.94

CX Basic pKa: 9.12

CX LogP: -2.39

CX LogD: -4.15

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.21

Np Likeness Score: -0.19

References

1. Bertinaria M, Rolando B, Giorgis M, Montanaro G, Marini E, Collino M, Benetti E, Daniele PG, Fruttero R, Gasco A..  (2012)  Carnosine analogues containing NO-donor substructures: synthesis, physico-chemical characterization and preliminary pharmacological profile.,  54  [PMID:22626653] [10.1016/j.ejmech.2012.04.032]

Source

Source(1):

• Scientific Literature