ID: ALA4078196

Max Phase: Preclinical

Molecular Formula: C70H98N14O19S2

Molecular Weight: 1503.77

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]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)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](CC(=O)O)C(=O)N2

Standard InChI:  InChI=1S/C70H98N14O19S2/c1-6-9-23-42-59(92)74-43(30-40-19-12-10-13-20-40)60(93)77-47(35-85)62(95)81-57(39(5)8-3)70(103)84-29-18-26-52(84)69(102)83-28-17-25-51(83)66(99)80-56(38(4)7-2)67(100)79-49-37-105-104-36-48(63(96)73-42)78-61(94)45(33-55(89)90)72-53(86)34-71-58(91)44(32-54(87)88)75-65(98)50-24-16-27-82(50)68(101)46(76-64(49)97)31-41-21-14-11-15-22-41/h10-15,19-22,38-39,42-52,56-57,85H,6-9,16-18,23-37H2,1-5H3,(H,71,91)(H,72,86)(H,73,96)(H,74,92)(H,75,98)(H,76,97)(H,77,93)(H,78,94)(H,79,100)(H,80,99)(H,81,95)(H,87,88)(H,89,90)/t38-,39-,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

Standard InChI Key:  PPTVIDVWUVAUFR-XFDRURPXSA-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: 1503.77

Molecular Weight (Monoisotopic): 1502.6574

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