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

ID: ALA4874500

Chembl Id: CHEMBL4874500

PubChem CID: 164628147

Max Phase: Preclinical

Molecular Formula: C18H14FIN2O3

Molecular Weight: 452.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1

Standard InChI:  InChI=1S/C18H14FIN2O3/c19-13-5-2-6-14-12(13)9-15(21-14)17(23)22-16(18(24)25)8-10-3-1-4-11(20)7-10/h1-7,9,16,21H,8H2,(H,22,23)(H,24,25)/t16-/m0/s1

Standard InChI Key:  PJDGSNBMPJAAHI-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4874500

   ---

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: 452.22

Molecular Weight (Monoisotopic): 452.0033

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 82.19

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.26

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.00

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