(2S)-3-(4'-chloro-2'-(trifluoromethyl)biphenyl-4-yl)-2-(2-(6-methyl-2-oxoindolin-3-yl)acetamido)propanoic acid

ID: ALA5173448

PubChem CID: 168274421

Max Phase: Preclinical

Molecular Formula: C27H22ClF3N2O4

Molecular Weight: 530.93

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)NC(=O)C2CC(=O)N[C@@H](Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1)C(=O)O

Standard InChI:  InChI=1S/C27H22ClF3N2O4/c1-14-2-8-19-20(25(35)33-22(19)10-14)13-24(34)32-23(26(36)37)11-15-3-5-16(6-4-15)18-9-7-17(28)12-21(18)27(29,30)31/h2-10,12,20,23H,11,13H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t20?,23-/m0/s1

Standard InChI Key:  XXZGXXHMULEDBI-AKRCKQFNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5173448

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.93

Molecular Weight (Monoisotopic): 530.1220

AlogP: 5.57

#Rotatable Bonds: 7

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.56

References

1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D..  (2021)  Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract.,  64  (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103]

Source

Source(1):

• Scientific Literature