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

ID: ALA4875916

Chembl Id: CHEMBL4875916

PubChem CID: 164628506

Max Phase: Preclinical

Molecular Formula: C22H17FN2O3

Molecular Weight: 376.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1cc2c(F)cccc2[nH]1

Standard InChI:  InChI=1S/C22H17FN2O3/c23-17-6-3-7-18-16(17)12-19(24-18)21(26)25-20(22(27)28)11-13-8-9-14-4-1-2-5-15(14)10-13/h1-10,12,20,24H,11H2,(H,25,26)(H,27,28)/t20-/m0/s1

Standard InChI Key:  VAWBWOQZJQZGBC-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4875916

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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: 376.39

Molecular Weight (Monoisotopic): 376.1223

AlogP: 3.89

#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: 4.10

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 0.80

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.63

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