ID: ALA4175285

Max Phase: Preclinical

Molecular Formula: C63H96N20O18S2

Molecular Weight: 1485.72

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](CCCNC(=N)N)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/C63H96N20O18S2/c1-4-32(2)48-58(98)78-40-30-102-103-31-41(77-52(92)35(15-8-20-68-62(64)65)72-45(86)27-70-50(90)37(26-47(88)89)74-56(96)42-17-10-23-82(42)60(100)38(75-54(40)94)25-34-13-6-5-7-14-34)55(95)80-49(33(3)85)59(99)73-36(16-9-21-69-63(66)67)53(93)76-39(29-84)51(91)71-28-46(87)81-22-12-19-44(81)61(101)83-24-11-18-43(83)57(97)79-48/h5-7,13-14,32-33,35-44,48-49,84-85H,4,8-12,15-31H2,1-3H3,(H,70,90)(H,71,91)(H,72,86)(H,73,99)(H,74,96)(H,75,94)(H,76,93)(H,77,92)(H,78,98)(H,79,97)(H,80,95)(H,88,89)(H4,64,65,68)(H4,66,67,69)/t32-,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-/m0/s1

Standard InChI Key:  WPGYEGGDARHIAP-NEPSLTQLSA-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: 1485.72

Molecular Weight (Monoisotopic): 1484.6653

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