(S)-2-(6-fluoro-1H-indole-2-carboxamido)-3-(4-hydroxy-3-iodophenyl)propanoic acid

ID: ALA4845813

Chembl Id: CHEMBL4845813

PubChem CID: 164609417

Max Phase: Preclinical

Molecular Formula: C18H14FIN2O4

Molecular Weight: 468.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1

Standard InChI:  InChI=1S/C18H14FIN2O4/c19-11-3-2-10-7-14(21-13(10)8-11)17(24)22-15(18(25)26)6-9-1-4-16(23)12(20)5-9/h1-5,7-8,15,21,23H,6H2,(H,22,24)(H,25,26)/t15-/m0/s1

Standard InChI Key:  JHJGTUFMIQYMFH-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4845813

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.22

Molecular Weight (Monoisotopic): 467.9982

AlogP: 3.04

#Rotatable Bonds: 5

Polar Surface Area: 102.42

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.09

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 0.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.56

References

1. Gironda-Martínez A, Gorre ÉMD, Prati L, Gosalbes JF, Dakhel S, Cazzamalli S, Samain F, Donckele EJ, Neri D..  (2021)  Identification and Validation of New Interleukin-2 Ligands Using DNA-Encoded Libraries.,  64  (23.0): [PMID:34821503] [10.1021/acs.jmedchem.1c01693]

Source

Source(1):

• Scientific Literature