ID: ALA4176209

Max Phase: Preclinical

Molecular Formula: C64H98N18O19S2

Molecular Weight: 1487.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)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/C64H98N18O19S2/c1-4-33(2)49-59(97)77-42-31-102-103-32-43(76-52(90)36(17-10-22-68-64(66)67)70-47(86)28-69-51(89)38(27-48(87)88)72-57(95)44-18-11-23-80(44)61(99)39(73-55(42)93)26-35-14-6-5-7-15-35)56(94)79-50(34(3)85)60(98)71-37(16-8-9-21-65)53(91)74-40(29-83)54(92)75-41(30-84)62(100)82-25-13-20-46(82)63(101)81-24-12-19-45(81)58(96)78-49/h5-7,14-15,33-34,36-46,49-50,83-85H,4,8-13,16-32,65H2,1-3H3,(H,69,89)(H,70,86)(H,71,98)(H,72,95)(H,73,93)(H,74,91)(H,75,92)(H,76,90)(H,77,97)(H,78,96)(H,79,94)(H,87,88)(H4,66,67,68)/t33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1

Standard InChI Key:  XFNDSDNMDLOINV-DHAHCLNRSA-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: 1487.73

Molecular Weight (Monoisotopic): 1486.6697

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