Pam-YDL

ID: ALA210871

Chembl Id: CHEMBL210871

PubChem CID: 15605028

Max Phase: Preclinical

Molecular Formula: C35H57N3O8

Molecular Weight: 647.85

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H57N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(40)36-28(23-26-18-20-27(39)21-19-26)33(43)37-29(24-32(41)42)34(44)38-30(35(45)46)22-25(2)3/h18-21,25,28-30,39H,4-17,22-24H2,1-3H3,(H,36,40)(H,37,43)(H,38,44)(H,41,42)(H,45,46)/t28-,29-,30-/m0/s1

Standard InChI Key:  HZVNKGUULBQQTM-DTXPUJKBSA-N

Alternative Forms

1. Parent:

   

   ALA210871

   Pam-YDL

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

Calculated Properties

Molecular Weight: 647.85

Molecular Weight (Monoisotopic): 647.4146

AlogP: 5.48

#Rotatable Bonds: 26

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: 3.58

CX Basic pKa: ┄

CX LogP: 6.61

CX LogD: 0.26

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.07

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