ID: ALA279186

Max Phase: Preclinical

Molecular Formula: C54H84N6O13

Molecular Weight: 1025.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=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/C54H84N6O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-44(64)58-47(36(4)61)53(71)59-46(35(3)7-2)51(69)60-48(37(5)62)52(70)56-41(32-38-25-22-21-23-26-38)49(67)55-42(34-45(65)66)50(68)57-43(54(72)73)33-39-28-30-40(63)31-29-39/h21-23,25-26,28-31,35-37,41-43,46-48,61-63H,6-20,24,27,32-34H2,1-5H3,(H,55,67)(H,56,70)(H,57,68)(H,58,64)(H,59,71)(H,60,69)(H,65,66)(H,72,73)/t35-,36+,37+,41-,42-,43-,46-,47-,48-/m0/s1

Standard InChI Key:  WANZLOHBSCCQHB-SLAALTIPSA-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: 1025.29

Molecular Weight (Monoisotopic): 1024.6096

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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