ID: ALA3775826

Max Phase: Preclinical

Molecular Formula: C86H137N21O23S2

Molecular Weight: 1897.30

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N2

Standard InChI:  InChI=1S/C86H137N21O23S2/c1-11-46(8)68-82(126)94-52(22-15-17-33-88)73(117)101-67(45(6)7)85(129)106-35-19-24-60(106)80(124)97-55(38-65(113)114)71(115)90-40-64(112)100-66(44(4)5)81(125)95-53(30-31-62(89)110)74(118)102-69(47(9)12-2)83(127)99-58-43-132-131-42-57(78(122)103-68)92-63(111)39-91-79(123)59-23-18-34-105(59)84(128)61-25-20-36-107(61)86(130)70(48(10)13-3)104-76(120)56(41-108)98-72(116)51(21-14-16-32-87)93-75(119)54(96-77(58)121)37-49-26-28-50(109)29-27-49/h26-29,44-48,51-61,66-70,108-109H,11-25,30-43,87-88H2,1-10H3,(H2,89,110)(H,90,115)(H,91,123)(H,92,111)(H,93,119)(H,94,126)(H,95,125)(H,96,121)(H,97,124)(H,98,116)(H,99,127)(H,100,112)(H,101,117)(H,102,118)(H,103,122)(H,104,120)(H,113,114)/t46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  UNVAWFQZJFSZMQ-PXSMJZSCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1897.30

Molecular Weight (Monoisotopic): 1895.9638

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. Wang CK, Northfield SE, Huang YH, Ramos MC, Craik DJ..  (2016)  Inhibition of tau aggregation using a naturally-occurring cyclic peptide scaffold.,  109  [PMID:26807864] [10.1016/j.ejmech.2016.01.006]

Source

Source(1):

• Scientific Literature