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

ID: ALA4856339

Chembl Id: CHEMBL4856339

PubChem CID: 164610280

Max Phase: Preclinical

Molecular Formula: C18H14FN3O6

Molecular Weight: 387.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)c1cc2c(F)cccc2[nH]1

Standard InChI:  InChI=1S/C18H14FN3O6/c19-11-2-1-3-12-10(11)8-13(20-12)17(24)21-14(18(25)26)6-9-4-5-16(23)15(7-9)22(27)28/h1-5,7-8,14,20,23H,6H2,(H,21,24)(H,25,26)/t14-/m0/s1

Standard InChI Key:  LWLUALSKWKJMSM-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4856339

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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: 387.32

Molecular Weight (Monoisotopic): 387.0867

AlogP: 2.35

#Rotatable Bonds: 6

Polar Surface Area: 145.56

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.29

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: -1.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.82

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