YED

ID: ALA209571

Chembl Id: CHEMBL209571

PubChem CID: 44412303

Max Phase: Preclinical

Molecular Formula: C18H23N3O9

Molecular Weight: 425.39

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C18H23N3O9/c19-11(7-9-1-3-10(22)4-2-9)16(27)20-12(5-6-14(23)24)17(28)21-13(18(29)30)8-15(25)26/h1-4,11-13,22H,5-8,19H2,(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,29,30)/t11-,12-,13-/m0/s1

Standard InChI Key:  HKYTWJOWZTWBQB-AVGNSLFASA-N

Alternative Forms

1. Parent:

   

   ALA209571

   Tyr-Glu-Asp

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 425.39

Molecular Weight (Monoisotopic): 425.1434

AlogP: -1.34

#Rotatable Bonds: 12

Polar Surface Area: 216.35

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.17

CX Basic pKa: 7.73

CX LogP: -3.83

CX LogD: -9.47

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.21

Np Likeness Score: 0.57

References

1. Basse N, Papapostolou D, Pagano M, Reboud-Ravaux M, Bernard E, Felten AS, Vanderesse R..  (2006)  Development of lipopeptides for inhibiting 20S proteasomes.,  16  (12): [PMID:16630721] [10.1016/j.bmcl.2006.03.033]

Source

Source(1):

• Scientific Literature