2-Benzyloxycarbonylamino-3-[2-((S)-4-guanidinomethyl-2,5-dioxo-imidazolidin-1-yl)-acetylamino]-propionic acid anion

ID: ALA1160217

PubChem CID: 44296689

Max Phase: Preclinical

Molecular Formula: C18H23N7O7

Molecular Weight: 449.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)NC[C@@H]1NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O

Standard InChI:  InChI=1S/C18H23N7O7/c19-16(20)22-6-11-14(27)25(17(30)23-11)8-13(26)21-7-12(15(28)29)24-18(31)32-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,21,26)(H,23,30)(H,24,31)(H,28,29)(H4,19,20,22)/t11-,12?/m0/s1

Standard InChI Key:  WNSNWOZUFPPKBJ-PXYINDEMSA-N

Molfile:  

     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.9625    0.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    0.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    0.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6 19  1  0
  7  9  1  0
  8  6  1  0
  9  6  1  0
 10 14  1  0
 11  1  1  0
 12 11  1  0
 13  2  2  0
 14 15  1  0
  5 15  1  1
 16  3  2  0
 17 10  2  0
 18 12  1  0
 19 18  1  0
 20  8  1  0
 21  7  2  0
 22  8  2  0
 23  7  1  0
 24 12  2  0
 25 10  1  0
 26 23  1  0
 27 26  1  0
 28 27  1  0
 29 27  2  0
 30 29  1  0
 31 28  2  0
 32 30  2  0
  5  4  1  0
 31 32  1  0
M  END

Associated Targets(Human)

ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 449.42Molecular Weight (Monoisotopic): 449.1659AlogP: -2.11#Rotatable Bonds: 10
Polar Surface Area: 216.04Molecular Species: ZWITTERIONHBA: 7HBD: 7
#RO5 Violations: 1HBA (Lipinski): 14HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.42CX Basic pKa: 11.73CX LogP: -3.84CX LogD: -3.84
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.12Np Likeness Score: -0.57

References

1. Peyman A, Wehner V, Knolle J, Stilz HU, Breipohl G, Scheunemann KH, Carniato D, Ruxer JM, Gourvest JF, Gadek TR, Bodary S..  (2000)  RGD mimetics containing a central hydantoin scaffold: alpkha(v)beta3 vs alpha(IIb)beta3 selectivity requirements.,  10  (2): [PMID:10673106] [10.1016/s0960-894x(99)00661-7]

Source