N-(2-((S)-1-((R)-1,3-bis(5-methyl-1,2,4-oxadiazol-3-yl)propylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-1H-indole-2-carboxamide

ID: ALA3797826

Chembl Id: CHEMBL3797826

PubChem CID: 127047491

Max Phase: Preclinical

Molecular Formula: C23H26N8O5

Molecular Weight: 494.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c2cc3ccccc3[nH]2)c2noc(C)n2)no1

Standard InChI:  InChI=1S/C23H26N8O5/c1-12(25-20(32)11-24-23(34)18-10-15-6-4-5-7-16(15)28-18)22(33)29-17(21-27-14(3)36-31-21)8-9-19-26-13(2)35-30-19/h4-7,10,12,17,28H,8-9,11H2,1-3H3,(H,24,34)(H,25,32)(H,29,33)/t12-,17+/m0/s1

Standard InChI Key:  KNEYIXRPAWGCIH-YVEFUNNKSA-N

Alternative Forms

1. Parent:

   

   ALA3797826

   ---

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: 494.51

Molecular Weight (Monoisotopic): 494.2026

AlogP: 1.28

#Rotatable Bonds: 10

Polar Surface Area: 180.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.40

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