ID: ALA4083086

Max Phase: Preclinical

Molecular Formula: C63H94N16O19S2

Molecular Weight: 1443.67

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]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)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/C63H94N16O19S2/c1-7-30(3)47-58(93)71-39-28-99-100-29-40(72-59(94)49(32(5)81)73-46(85)26-66-51(86)36(24-44(64)83)67-56(91)41-17-12-20-77(41)61(96)37(25-45(65)84)69-54(39)89)55(90)76-50(33(6)82)60(95)68-35(23-34-15-10-9-11-16-34)52(87)70-38(27-80)53(88)75-48(31(4)8-2)63(98)79-22-14-19-43(79)62(97)78-21-13-18-42(78)57(92)74-47/h9-11,15-16,30-33,35-43,47-50,80-82H,7-8,12-14,17-29H2,1-6H3,(H2,64,83)(H2,65,84)(H,66,86)(H,67,91)(H,68,95)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)/t30-,31-,32+,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  GIHZBWSNGQZROH-WWCMZVJQSA-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: 1443.67

Molecular Weight (Monoisotopic): 1442.6323

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. 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]

2. Li CY, Yap K, Swedberg JE, Craik DJ, de Veer SJ..  (2020)  Binding Loop Substitutions in the Cyclic Peptide SFTI-1 Generate Potent and Selective Chymase Inhibitors.,  63  (2): [PMID:31855419] [10.1021/acs.jmedchem.9b01811]

Source

Source(1):

• Scientific Literature