ID: ALA425052

Max Phase: Preclinical

Molecular Formula: C48H72N6O13

Molecular Weight: 941.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=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/C48H72N6O13/c1-6-8-9-10-11-12-13-14-18-21-38(58)52-41(30(4)55)47(65)53-40(29(3)7-2)45(63)54-42(31(5)56)46(64)50-35(26-32-19-16-15-17-20-32)43(61)49-36(28-39(59)60)44(62)51-37(48(66)67)27-33-22-24-34(57)25-23-33/h15-17,19-20,22-25,29-31,35-37,40-42,55-57H,6-14,18,21,26-28H2,1-5H3,(H,49,61)(H,50,64)(H,51,62)(H,52,58)(H,53,65)(H,54,63)(H,59,60)(H,66,67)/t29-,30+,31+,35-,36-,37-,40-,41-,42-/m0/s1

Standard InChI Key:  BICYUGKNJLCYRW-ASSIIPIQSA-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: 941.13

Molecular Weight (Monoisotopic): 940.5157

AlogP: 2.37

#Rotatable Bonds: 32

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: 3.70

CX LogD: -2.85

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.05

Np Likeness Score: 0.23

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