(S)-2-(4-fluorobenzofuran-2-carboxamido)-3-(4-hydroxy-3-iodophenyl)propanoic acid

ID: ALA4863588

Chembl Id: CHEMBL4863588

PubChem CID: 164624485

Max Phase: Preclinical

Molecular Formula: C18H13FINO5

Molecular Weight: 469.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2o1

Standard InChI:  InChI=1S/C18H13FINO5/c19-11-2-1-3-15-10(11)8-16(26-15)17(23)21-13(18(24)25)7-9-4-5-14(22)12(20)6-9/h1-6,8,13,22H,7H2,(H,21,23)(H,24,25)/t13-/m0/s1

Standard InChI Key:  HSYJHVNQOBGYFY-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4863588

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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: 469.21

Molecular Weight (Monoisotopic): 468.9822

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.51

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 0.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.50

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