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

ID: ALA5276426

Chembl Id: CHEMBL5276426

Max Phase: Preclinical

Molecular Formula: C26H22N4O4

Molecular Weight: 454.49

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C26H22N4O4/c31-25(32)24(15-30-14-23(28-29-30)17-8-2-1-3-9-17)27-26(33)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-14,22,24H,15-16H2,(H,27,33)(H,31,32)/t24-/m0/s1

Standard InChI Key:  FXHJGJMHGMOXPI-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA5276426

   ---

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: 454.49

Molecular Weight (Monoisotopic): 454.1641

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 106.34

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 1.26

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.81

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