(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-((S)-1-hydroxy-1-phenylethyl)-1H-1,2,3-triazol-1-yl)propanoic acid

ID: ALA5282600

Chembl Id: CHEMBL5282600

Max Phase: Preclinical

Molecular Formula: C28H26N4O5

Molecular Weight: 498.54

Names and Identifiers

Canonical SMILES:  C[C@](O)(c1ccccc1)c1cn(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)nn1

Standard InChI:  InChI=1S/C28H26N4O5/c1-28(36,18-9-3-2-4-10-18)25-16-32(31-30-25)15-24(26(33)34)29-27(35)37-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,16,23-24,36H,15,17H2,1H3,(H,29,35)(H,33,34)/t24-,28-/m0/s1

Standard InChI Key:  IWQXNWWUEZLZDV-CUBQBAPOSA-N

Alternative Forms

1. Parent:

   

   ALA5282600

   ---

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: 498.54

Molecular Weight (Monoisotopic): 498.1903

AlogP: 3.53

#Rotatable Bonds: 8

Polar Surface Area: 126.57

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.42

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 0.68

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.65

References

1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature