ID: ALA209196

Max Phase: Preclinical

Molecular Formula: C50H76N6O13

Molecular Weight: 969.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=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/C50H76N6O13/c1-6-8-9-10-11-12-13-14-15-16-20-23-40(60)54-43(32(4)57)49(67)55-42(31(3)7-2)47(65)56-44(33(5)58)48(66)52-37(28-34-21-18-17-19-22-34)45(63)51-38(30-41(61)62)46(64)53-39(50(68)69)29-35-24-26-36(59)27-25-35/h17-19,21-22,24-27,31-33,37-39,42-44,57-59H,6-16,20,23,28-30H2,1-5H3,(H,51,63)(H,52,66)(H,53,64)(H,54,60)(H,55,67)(H,56,65)(H,61,62)(H,68,69)/t31-,32+,33+,37-,38-,39-,42-,43-,44-/m0/s1

Standard InChI Key:  RWQWKVVYXHQQLE-UMHICCRTSA-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: 969.19

Molecular Weight (Monoisotopic): 968.5470

AlogP: 3.15

#Rotatable Bonds: 34

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: 4.59

CX LogD: -1.96

Aromatic Rings: 2

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: 0.22

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