ID: ALA4172393

Max Phase: Preclinical

Molecular Formula: C76H106N18O18S2

Molecular Weight: 1623.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)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/C76H106N18O18S2/c1-4-42(2)61-71(108)89-54-40-113-114-41-55(88-64(101)48(22-13-31-80-76(78)79)82-59(97)38-81-63(100)50(37-60(98)99)84-69(106)56-23-14-32-92(56)73(110)51(86-67(54)104)35-44-17-7-5-8-18-44)68(105)91-62(43(3)96)72(109)83-49(21-11-12-30-77)65(102)87-53(39-95)66(103)85-52(36-45-26-28-47(29-27-45)46-19-9-6-10-20-46)74(111)94-34-16-25-58(94)75(112)93-33-15-24-57(93)70(107)90-61/h5-10,17-20,26-29,42-43,48-58,61-62,95-96H,4,11-16,21-25,30-41,77H2,1-3H3,(H,81,100)(H,82,97)(H,83,109)(H,84,106)(H,85,103)(H,86,104)(H,87,102)(H,88,101)(H,89,108)(H,90,107)(H,91,105)(H,98,99)(H4,78,79,80)/t42-,43+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1

Standard InChI Key:  UVSRJXRAXIQADB-SEYMPETLSA-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: 1623.93

Molecular Weight (Monoisotopic): 1622.7374

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