ID: ALA4172833

Max Phase: Preclinical

Molecular Formula: C70H102N18O18S2

Molecular Weight: 1547.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)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/C70H102N18O18S2/c1-4-38(2)55-65(102)83-48-36-107-108-37-49(82-58(95)42(22-13-27-74-70(72)73)76-53(91)34-75-57(94)44(33-54(92)93)78-63(100)50-23-14-28-86(50)67(104)45(80-61(48)98)31-40-17-7-5-8-18-40)62(99)85-56(39(3)90)66(103)77-43(21-11-12-26-71)59(96)81-47(35-89)60(97)79-46(32-41-19-9-6-10-20-41)68(105)88-30-16-25-52(88)69(106)87-29-15-24-51(87)64(101)84-55/h5-10,17-20,38-39,42-52,55-56,89-90H,4,11-16,21-37,71H2,1-3H3,(H,75,94)(H,76,91)(H,77,103)(H,78,100)(H,79,97)(H,80,98)(H,81,96)(H,82,95)(H,83,102)(H,84,101)(H,85,99)(H,92,93)(H4,72,73,74)/t38-,39+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1

Standard InChI Key:  VRCPTWXTIDVZBK-ZCLOMTDVSA-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: 1547.83

Molecular Weight (Monoisotopic): 1546.7061

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