ID: ALA379309

Max Phase: Preclinical

Molecular Formula: C44H64N6O13

Molecular Weight: 885.02

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](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O

Standard InChI:  InChI=1S/C44H64N6O13/c1-6-8-9-10-14-17-34(54)48-37(26(4)51)43(61)49-36(25(3)7-2)41(59)50-38(27(5)52)42(60)46-31(22-28-15-12-11-13-16-28)39(57)45-32(24-35(55)56)40(58)47-33(44(62)63)23-29-18-20-30(53)21-19-29/h11-13,15-16,18-21,25-27,31-33,36-38,51-53H,6-10,14,17,22-24H2,1-5H3,(H,45,57)(H,46,60)(H,47,58)(H,48,54)(H,49,61)(H,50,59)(H,55,56)(H,62,63)/t25-,26+,27+,31-,32-,33-,36-,37-,38-/m0/s1

Standard InChI Key:  RCIPJKSHSPBVLT-YSGKMPHKSA-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: 885.02

Molecular Weight (Monoisotopic): 884.4531

AlogP: 0.81

#Rotatable Bonds: 28

Polar Surface Area: 309.89

Molecular Species: ACID

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 1.92

CX LogD: -4.63

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