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

ID: ALA4855828

Chembl Id: CHEMBL4855828

PubChem CID: 164609700

Max Phase: Preclinical

Molecular Formula: C18H14BrFN2O4

Molecular Weight: 421.22

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14BrFN2O4/c19-11-6-9(4-5-16(11)23)7-15(18(25)26)22-17(24)14-8-10-12(20)2-1-3-13(10)21-14/h1-6,8,15,21,23H,7H2,(H,22,24)(H,25,26)/t15-/m0/s1

Standard InChI Key:  AIPXPOWICTUCKN-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4855828

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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: 421.22

Molecular Weight (Monoisotopic): 420.0121

AlogP: 3.20

#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: 3.14

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: -0.15

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.47

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