Diethyl (3-(1H-indole-2-carboxamido)propanoyl)-L-alanyl-D-glutamate

ID: ALA3799357

Chembl Id: CHEMBL3799357

PubChem CID: 127047201

Max Phase: Preclinical

Molecular Formula: C24H32N4O7

Molecular Weight: 488.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCNC(=O)c1cc2ccccc2[nH]1)C(=O)OCC

Standard InChI:  InChI=1S/C24H32N4O7/c1-4-34-21(30)11-10-18(24(33)35-5-2)28-22(31)15(3)26-20(29)12-13-25-23(32)19-14-16-8-6-7-9-17(16)27-19/h6-9,14-15,18,27H,4-5,10-13H2,1-3H3,(H,25,32)(H,26,29)(H,28,31)/t15-,18+/m0/s1

Standard InChI Key:  FREVMNOJHYTHFJ-MAUKXSAKSA-N

Alternative Forms

1. Parent:

   

   ALA3799357

   ---

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: 488.54

Molecular Weight (Monoisotopic): 488.2271

AlogP: 1.18

#Rotatable Bonds: 13

Polar Surface Area: 155.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa:

CX LogP: 0.36

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.69

References

1. Gobec M, Mlinarič-Raščan I, Dolenc MS, Jakopin Ž..  (2016)  Structural requirements of acylated Gly-l-Ala-d-Glu analogs for activation of the innate immune receptor NOD2.,  116  [PMID:27039337] [10.1016/j.ejmech.2016.03.030]

Source

Source(1):

• Scientific Literature