ID: ALA210501

Max Phase: Preclinical

Molecular Formula: C34H57N7O10

Molecular Weight: 723.87

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C34H57N7O10/c1-17(2)15-25(34(50)51)39-29(45)23(9-7-8-14-35)37-30(46)24(16-21-10-12-22(44)13-11-21)38-33(49)28(20(6)43)41-32(48)27(18(3)4)40-31(47)26(36)19(5)42/h10-13,17-20,23-28,42-44H,7-9,14-16,35-36H2,1-6H3,(H,37,46)(H,38,49)(H,39,45)(H,40,47)(H,41,48)(H,50,51)/t19-,20-,23+,24+,25+,26+,27+,28+/m1/s1

Standard InChI Key:  GZCWUHWQDMPLIJ-YSRZENEASA-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: 723.87

Molecular Weight (Monoisotopic): 723.4167

AlogP: -1.64

#Rotatable Bonds: 22

Polar Surface Area: 295.53

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.74

CX Basic pKa: 10.19

CX LogP: -3.59

CX LogD: -3.85

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: 0.39

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