ID: ALA3623771

Max Phase: Preclinical

Molecular Formula: C58H91N19O21S2

Molecular Weight: 1454.61

Molecule Type: Protein

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](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](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C58H91N19O21S2/c1-5-25(2)42-52(93)70-33-23-99-100-24-34(71-53(94)43(26(3)79)72-40(83)21-64-45(86)29(18-38(59)81)66-50(91)35-11-7-15-75(35)55(96)30(19-39(60)82)67-48(33)89)49(90)74-44(27(4)80)54(95)65-28(10-6-14-63-58(61)62)46(87)69-32(22-78)47(88)68-31(20-41(84)85)56(97)77-17-9-13-37(77)57(98)76-16-8-12-36(76)51(92)73-42/h25-37,42-44,78-80H,5-24H2,1-4H3,(H2,59,81)(H2,60,82)(H,64,86)(H,65,95)(H,66,91)(H,67,89)(H,68,88)(H,69,87)(H,70,93)(H,71,94)(H,72,83)(H,73,92)(H,74,90)(H,84,85)(H4,61,62,63)/t25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1

Standard InChI Key:  JKWNBJAMAQJONM-WUNQXOFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1454.61

Molecular Weight (Monoisotopic): 1453.6078

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, Wang CK, Harris JM, Craik DJ, Swedberg JE..  (2015)  Improving the Selectivity of Engineered Protease Inhibitors: Optimizing the P2 Prime Residue Using a Versatile Cyclic Peptide Library.,  58  (20): [PMID:26393374] [10.1021/acs.jmedchem.5b01148]

2. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ..  (2017)  Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold.,  60  (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509]

Source

Source(1):

• Scientific Literature