ID: ALA4165595

Max Phase: Preclinical

Molecular Formula: C65H98N18O20S2

Molecular Weight: 1515.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)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/C65H98N18O20S2/c1-4-33(2)50-60(99)78-42-31-104-105-32-43(77-53(92)36(17-10-22-69-65(67)68)71-47(86)29-70-52(91)38(27-48(87)88)73-58(97)44-18-11-23-81(44)62(101)39(74-56(42)95)26-35-14-6-5-7-15-35)57(96)80-51(34(3)85)61(100)72-37(16-8-9-21-66)54(93)76-41(30-84)55(94)75-40(28-49(89)90)63(102)83-25-13-20-46(83)64(103)82-24-12-19-45(82)59(98)79-50/h5-7,14-15,33-34,36-46,50-51,84-85H,4,8-13,16-32,66H2,1-3H3,(H,70,91)(H,71,86)(H,72,100)(H,73,97)(H,74,95)(H,75,94)(H,76,93)(H,77,92)(H,78,99)(H,79,98)(H,80,96)(H,87,88)(H,89,90)(H4,67,68,69)/t33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1

Standard InChI Key:  ILDIPNIXDKXSML-UOMAWKSDSA-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: 1515.74

Molecular Weight (Monoisotopic): 1514.6646

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