(2S)-2-amino-3-[3-[[2,4-dicyano-3-[4-[2-(methylamino)-2-oxo-ethoxy]phenyl]-4a,9a-dihydropyrido[1,2-a]benzimidazol-1-yl]carbamoyl]phenyl]propanoic acid

ID: ALA5219332

Chembl Id: CHEMBL5219332

PubChem CID: 168299276

Max Phase: Preclinical

Molecular Formula: C32H27N7O5

Molecular Weight: 589.61

Names and Identifiers

Canonical SMILES:  CNC(=O)COc1ccc(C2=C(C#N)C3N=C4C=CC=CC4N3C(NC(=O)c3cccc(C[C@H](N)C(=O)O)c3)=C2C#N)cc1

Standard InChI:  InChI=1S/C32H27N7O5/c1-36-27(40)17-44-21-11-9-19(10-12-21)28-22(15-33)29-37-25-7-2-3-8-26(25)39(29)30(23(28)16-34)38-31(41)20-6-4-5-18(13-20)14-24(35)32(42)43/h2-13,24,26,29H,14,17,35H2,1H3,(H,36,40)(H,38,41)(H,42,43)/t24-,26?,29?/m0/s1

Standard InChI Key:  AUYQRICOEPWGIG-VSRGENKSSA-N

Alternative Forms

1. Parent:

   

   ALA5219332

   ---

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: 589.61

Molecular Weight (Monoisotopic): 589.2074

AlogP: 1.80

#Rotatable Bonds: 9

Polar Surface Area: 193.93

Molecular Species: ZWITTERION

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.76

CX Basic pKa: 9.39

CX LogP: -0.11

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.34

Np Likeness Score: -0.45

References

1. Wang Y, Qin L, Chen W, Chen Q, Sun J, Wang G..  (2021)  Novel strategies to improve tumour therapy by targeting the proteins MCT1, MCT4 and LAT1.,  226  [PMID:34517305] [10.1016/j.ejmech.2021.113806]

Source

Source(1):

• Scientific Literature