H-Dmt-Tic-Asp-NH-Bzl

ID: ALA450566

Chembl Id: CHEMBL450566

PubChem CID: 25034010

Max Phase: Preclinical

Molecular Formula: C32H36N4O6

Molecular Weight: 572.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C32H36N4O6/c1-19-12-24(37)13-20(2)25(19)15-26(33)32(42)36-18-23-11-7-6-10-22(23)14-28(36)31(41)35-27(16-29(38)39)30(40)34-17-21-8-4-3-5-9-21/h3-13,26-28,37H,14-18,33H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)/t26-,27-,28-/m0/s1

Standard InChI Key:  RBFLTKCFTXQSNZ-KCHLEUMXSA-N

Alternative Forms

1. Parent:

   

   ALA450566

   H-Dmt-Tic-Asp-NH-Bzl

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

Calculated Properties

Molecular Weight: 572.66

Molecular Weight (Monoisotopic): 572.2635

AlogP: 2.11

#Rotatable Bonds: 10

Polar Surface Area: 162.06

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.06

CX Basic pKa: 7.75

CX LogP: 0.59

CX LogD: 0.45

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.20

References

1. Balboni G, Fiorini S, Baldisserotto A, Trapella C, Sasaki Y, Ambo A, Marczak ED, Lazarus LH, Salvadori S..  (2008)  Further studies on lead compounds containing the opioid pharmacophore Dmt-Tic.,  51  (16): [PMID:18680274] [10.1021/jm800587e]

Source

Source(1):

• Scientific Literature