ID: ALA4164510

Max Phase: Preclinical

Molecular Formula: C74H104N18O18S2

Molecular Weight: 1597.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C74H104N18O18S2/c1-4-40(2)59-69(106)87-52-38-111-112-39-53(86-62(99)46(21-12-28-78-74(76)77)80-57(95)36-79-61(98)48(35-58(96)97)82-67(104)54-22-13-29-90(54)71(108)49(84-65(52)102)33-42-16-6-5-7-17-42)66(103)89-60(41(3)94)70(107)81-47(20-10-11-27-75)63(100)85-51(37-93)64(101)83-50(34-43-25-26-44-18-8-9-19-45(44)32-43)72(109)92-31-15-24-56(92)73(110)91-30-14-23-55(91)68(105)88-59/h5-9,16-19,25-26,32,40-41,46-56,59-60,93-94H,4,10-15,20-24,27-31,33-39,75H2,1-3H3,(H,79,98)(H,80,95)(H,81,107)(H,82,104)(H,83,101)(H,84,102)(H,85,100)(H,86,99)(H,87,106)(H,88,105)(H,89,103)(H,96,97)(H4,76,77,78)/t40-,41+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1

Standard InChI Key:  GGHQSOZWTNKBHK-GRKSIORSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1597.89

Molecular Weight (Monoisotopic): 1596.7217

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. de Veer SJ, Li CY, Swedberg JE, Schroeder CI, Craik DJ..  (2018)  Engineering potent mesotrypsin inhibitors based on the plant-derived cyclic peptide, sunflower trypsin inhibitor-1.,  155  [PMID:29936356] [10.1016/j.ejmech.2018.06.029]

Source

Source(1):

• Scientific Literature