ID: ALA210852

Max Phase: Preclinical

Molecular Formula: C20H29N3O7

Molecular Weight: 423.47

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C20H29N3O7/c1-11(2)9-16(20(29)30)23-19(28)15(7-8-17(25)26)22-18(27)14(21)10-12-3-5-13(24)6-4-12/h3-6,11,14-16,24H,7-10,21H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1

Standard InChI Key:  NZFCWALTLNFHHC-JYJNAYRXSA-N

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

Properties

Molecular Weight: 423.47

Molecular Weight (Monoisotopic): 423.2006

AlogP: 0.23

#Rotatable Bonds: 12

Polar Surface Area: 179.05

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa: 7.73

CX LogP: -1.99

CX LogD: -4.98

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: 0.51

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