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

ID: ALA4869829

Chembl Id: CHEMBL4869829

PubChem CID: 164624661

Max Phase: Preclinical

Molecular Formula: C18H15IN2O4

Molecular Weight: 450.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C18H15IN2O4/c19-12-7-10(5-6-16(12)22)8-15(18(24)25)21-17(23)14-9-11-3-1-2-4-13(11)20-14/h1-7,9,15,20,22H,8H2,(H,21,23)(H,24,25)/t15-/m0/s1

Standard InChI Key:  AIESTZXBULBROJ-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4869829

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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: 450.23

Molecular Weight (Monoisotopic): 450.0077

AlogP: 2.90

#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: 3.05

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: -0.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.24

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