6-acetamido-4-(3,4-difluorophenylamino)-1H-indole-2-carboxylic acid

ID: ALA4763910

Chembl Id: CHEMBL4763910

PubChem CID: 162661442

Max Phase: Preclinical

Molecular Formula: C17H13F2N3O3

Molecular Weight: 345.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc(C(=O)O)[nH]c2c1

Standard InChI:  InChI=1S/C17H13F2N3O3/c1-8(23)20-10-5-14(21-9-2-3-12(18)13(19)4-9)11-7-16(17(24)25)22-15(11)6-10/h2-7,21-22H,1H3,(H,20,23)(H,24,25)

Standard InChI Key:  VEGNPZGDQMNPKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763910

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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: 345.31

Molecular Weight (Monoisotopic): 345.0925

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 94.22

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: 2.61

CX LogD: -0.71

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.50

References

1. Cui G,Lai F,Wang X,Chen X,Xu B.  (2020)  Design, synthesis and biological evaluation of indole-2-carboxylic acid derivatives as IDO1/TDO dual inhibitors.,  188  [PMID:31881488] [10.1016/j.ejmech.2019.111985]

2. Zhang Y, Hu Z, Zhang J, Ren C, Wang Y..  (2022)  Dual-target inhibitors of indoleamine 2, 3 dioxygenase 1 (Ido1): A promising direction in cancer immunotherapy.,  238  [PMID:35696861] [10.1016/j.ejmech.2022.114524]

Source

Source(1):

• Scientific Literature