ID: ALA380055

Max Phase: Preclinical

Molecular Formula: C37H55N7O11

Molecular Weight: 773.88

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C37H55N7O11/c1-19(2)30(43-34(51)29(39)20(3)45)35(52)44-31(21(4)46)36(53)41-27(17-22-8-12-24(47)13-9-22)33(50)40-26(7-5-6-16-38)32(49)42-28(37(54)55)18-23-10-14-25(48)15-11-23/h8-15,19-21,26-31,45-48H,5-7,16-18,38-39H2,1-4H3,(H,40,50)(H,41,53)(H,42,49)(H,43,51)(H,44,52)(H,54,55)/t20-,21-,26+,27+,28+,29+,30+,31+/m1/s1

Standard InChI Key:  GQKANUKACRILQW-GWRCZFMZSA-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: 773.88

Molecular Weight (Monoisotopic): 773.3960

AlogP: -1.73

#Rotatable Bonds: 22

Polar Surface Area: 315.76

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.52

CX Basic pKa: 10.19

CX LogP: -3.50

CX LogD: -3.75

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.06

Np Likeness Score: 0.35

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