ID: ALA1739623

Max Phase: Preclinical

Molecular Formula: C12H21N5O2

Molecular Weight: 267.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN

Standard InChI:  InChI=1S/C12H21N5O2/c1-2-5-15-12(19)10(17-11(18)3-4-13)6-9-7-14-8-16-9/h7-8,10H,2-6,13H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1

Standard InChI Key:  AHSUYWYGPCFOHK-JTQLQIEISA-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: 267.33

Molecular Weight (Monoisotopic): 267.1695

AlogP: -0.69

#Rotatable Bonds: 8

Polar Surface Area: 112.90

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa: 9.12

CX LogP: -1.58

CX LogD: -3.35

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -0.52

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