(2S)-2-(5-chloro-2-((5-cyanopyridin-3-yl)methoxy)-4-(4-phenyl-2,3-dihydro-1H-inden-1-yloxy)benzylamino)-3-hydroxypropanoic acid

ID: ALA4848279

Chembl Id: CHEMBL4848279

PubChem CID: 134164865

Max Phase: Preclinical

Molecular Formula: C32H28ClN3O5

Molecular Weight: 570.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cncc(COc2cc(OC3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1

Standard InChI:  InChI=1S/C32H28ClN3O5/c33-27-12-23(17-36-28(18-37)32(38)39)30(40-19-21-11-20(14-34)15-35-16-21)13-31(27)41-29-10-9-25-24(7-4-8-26(25)29)22-5-2-1-3-6-22/h1-8,11-13,15-16,28-29,36-37H,9-10,17-19H2,(H,38,39)/t28-,29?/m0/s1

Standard InChI Key:  XFMADIVPJSLSMQ-XLTVJXRZSA-N

Alternative Forms

1. Parent:

   

   ALA4848279

   ---

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: 570.05

Molecular Weight (Monoisotopic): 569.1717

AlogP: 5.45

#Rotatable Bonds: 11

Polar Surface Area: 124.70

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.60

CX Basic pKa: 8.15

CX LogP: 2.63

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.35

References

1. Chen H, Wang K, Yang Y, Huang X, Dai X, Feng Z..  (2021)  Design, synthesis, and structure-activity relationship of programmed cell death-1/programmed cell death-ligand 1 interaction inhibitors bearing a benzo[d]isothiazole scaffold.,  217  [PMID:33770574] [10.1016/j.ejmech.2021.113377]

2. Huang X, Chen H, Dai X, Xu M, Wang K, Feng Z..  (2021)  Design, synthesis, and structure-activity relationship of PD-1/PD-L1 inhibitors with a benzo[d]isoxazole scaffold.,  52  [PMID:34610423] [10.1016/j.bmcl.2021.128403]

3. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

• Scientific Literature