ID: ALA4092637

Max Phase: Preclinical

Molecular Formula: C69H98N18O19S2

Molecular Weight: 1547.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)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/C69H98N18O19S2/c1-5-7-16-40-57(95)76-41(27-38-20-22-39(23-21-38)74-69(71)72)58(96)80-45(32-88)59(97)79-44(30-53(92)93)67(105)87-26-13-19-50(87)68(106)86-25-12-18-49(86)63(101)84-54(35(3)6-2)64(102)81-47-34-108-107-33-46(60(98)75-40)82-65(103)55(36(4)89)83-52(91)31-73-56(94)42(29-51(70)90)77-62(100)48-17-11-24-85(48)66(104)43(78-61(47)99)28-37-14-9-8-10-15-37/h8-10,14-15,20-23,35-36,40-50,54-55,88-89H,5-7,11-13,16-19,24-34H2,1-4H3,(H2,70,90)(H,73,94)(H,75,98)(H,76,95)(H,77,100)(H,78,99)(H,79,97)(H,80,96)(H,81,102)(H,82,103)(H,83,91)(H,84,101)(H,92,93)(H4,71,72,74)/t35-,36+,40?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1

Standard InChI Key:  SVWRACUPENKEAF-ZOCRTVNTSA-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: 1547.78

Molecular Weight (Monoisotopic): 1546.6697

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. 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