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

ID: ALA4879282

Chembl Id: CHEMBL4879282

PubChem CID: 164627132

Max Phase: Preclinical

Molecular Formula: C19H17FN2O4

Molecular Weight: 356.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(=O)O)cc1

Standard InChI:  InChI=1S/C19H17FN2O4/c1-26-12-7-5-11(6-8-12)9-17(19(24)25)22-18(23)16-10-13-14(20)3-2-4-15(13)21-16/h2-8,10,17,21H,9H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1

Standard InChI Key:  OBCYWNASNKEVGW-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4879282

   ---

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: 356.35

Molecular Weight (Monoisotopic): 356.1172

AlogP: 2.74

#Rotatable Bonds: 6

Polar Surface Area: 91.42

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.80

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.71

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