ID: ALA100097

Max Phase: Preclinical

Molecular Formula: C36H59N3O8

Molecular Weight: 661.88

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/t29-,30-,31-/m0/s1

Standard InChI Key:  YCMKOHGHLOKOCM-CHQNGUEUSA-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: 661.88

Molecular Weight (Monoisotopic): 661.4302

AlogP: 5.87

#Rotatable Bonds: 27

Polar Surface Area: 182.13

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.52

CX Basic pKa:

CX LogP: 6.90

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: 0.26

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