ID: ALA4167071

Max Phase: Preclinical

Molecular Formula: C76H106N20O18S2

Molecular Weight: 1651.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=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/C76H106N20O18S2/c1-4-41(2)60-70(110)91-53-39-115-116-40-54(90-63(103)47(20-11-29-81-75(77)78)84-58(99)37-83-62(102)49(36-59(100)101)86-68(108)55-22-13-31-94(55)72(112)50(88-66(53)106)34-43-16-7-5-8-17-43)67(107)93-61(42(3)98)71(111)85-48(21-12-30-82-76(79)80)64(104)89-52(38-97)65(105)87-51(35-44-25-27-46(28-26-44)45-18-9-6-10-19-45)73(113)96-33-15-24-57(96)74(114)95-32-14-23-56(95)69(109)92-60/h5-10,16-19,25-28,41-42,47-57,60-61,97-98H,4,11-15,20-24,29-40H2,1-3H3,(H,83,102)(H,84,99)(H,85,111)(H,86,108)(H,87,105)(H,88,106)(H,89,104)(H,90,103)(H,91,110)(H,92,109)(H,93,107)(H,100,101)(H4,77,78,81)(H4,79,80,82)/t41-,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-/m0/s1

Standard InChI Key:  GNKMNASYNTZEBV-HLVNXAMPSA-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: 1651.94

Molecular Weight (Monoisotopic): 1650.7435

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