ID: ALA2047747

Max Phase: Preclinical

Molecular Formula: C19H27N5O3

Molecular Weight: 373.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCN)cc1

Standard InChI:  InChI=1S/C19H27N5O3/c1-2-9-27-16-5-3-14(4-6-16)11-22-19(26)17(24-18(25)7-8-20)10-15-12-21-13-23-15/h3-6,12-13,17H,2,7-11,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t17-/m0/s1

Standard InChI Key:  YIRXDOBYQZJKTF-KRWDZBQOSA-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: 373.46

Molecular Weight (Monoisotopic): 373.2114

AlogP: 0.89

#Rotatable Bonds: 11

Polar Surface Area: 122.13

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 9.12

CX LogP: -0.02

CX LogD: -1.78

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.70

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