ID: ALA4162159

Max Phase: Preclinical

Molecular Formula: C63H96N18O18S2

Molecular Weight: 1457.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=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/C63H96N18O18S2/c1-4-33(2)49-59(96)76-41-31-100-101-32-42(56(93)78-50(34(3)83)60(97)71-37(16-8-9-21-64)54(91)74-40(30-82)52(89)69-29-47(85)79-23-13-20-45(79)62(99)81-25-12-19-44(81)58(95)77-49)75-53(90)36(17-10-22-67-63(65)66)70-46(84)28-68-51(88)38(27-48(86)87)72-57(94)43-18-11-24-80(43)61(98)39(73-55(41)92)26-35-14-6-5-7-15-35/h5-7,14-15,33-34,36-45,49-50,82-83H,4,8-13,16-32,64H2,1-3H3,(H,68,88)(H,69,89)(H,70,84)(H,71,97)(H,72,94)(H,73,92)(H,74,91)(H,75,90)(H,76,96)(H,77,95)(H,78,93)(H,86,87)(H4,65,66,67)/t33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1

Standard InChI Key:  LIKDFTWWPULYOJ-FBYJCYDQSA-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: 1457.70

Molecular Weight (Monoisotopic): 1456.6591

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