ID: ALA208689

Max Phase: Preclinical

Molecular Formula: C45H69N7O11

Molecular Weight: 884.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C45H69N7O11/c1-6-7-8-9-13-19-36(56)50-38(28(4)53)44(61)51-37(27(2)3)42(59)52-39(29(5)54)43(60)48-34(25-31-20-22-32(55)23-21-31)41(58)47-33(18-14-15-24-46)40(57)49-35(45(62)63)26-30-16-11-10-12-17-30/h10-12,16-17,20-23,27-29,33-35,37-39,53-55H,6-9,13-15,18-19,24-26,46H2,1-5H3,(H,47,58)(H,48,60)(H,49,57)(H,50,56)(H,51,61)(H,52,59)(H,62,63)/t28-,29-,33+,34+,35+,37+,38+,39+/m1/s1

Standard InChI Key:  PJXJLRLMXJFZPO-JXDAACMTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 884.08

Molecular Weight (Monoisotopic): 883.5055

AlogP: 1.08

#Rotatable Bonds: 29

Polar Surface Area: 298.61

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa: 17.64

CX LogP: -0.28

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.25

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