ID: ALA4070520

Max Phase: Preclinical

Molecular Formula: C73H106N14O17S2

Molecular Weight: 1515.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCC)NC(=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)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]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C73H106N14O17S2/c1-8-12-27-46-62(93)77-48(35-44-23-16-14-17-24-44)64(95)75-47(28-13-9-2)63(94)84-59(42(6)11-4)73(104)87-34-22-31-55(87)72(103)86-33-21-30-54(86)68(99)83-58(41(5)10-3)69(100)80-52-40-106-105-39-51(65(96)76-46)81-70(101)60(43(7)88)82-56(89)38-74-61(92)49(37-57(90)91)78-67(98)53-29-20-32-85(53)71(102)50(79-66(52)97)36-45-25-18-15-19-26-45/h14-19,23-26,41-43,46-55,58-60,88H,8-13,20-22,27-40H2,1-7H3,(H,74,92)(H,75,95)(H,76,96)(H,77,93)(H,78,98)(H,79,97)(H,80,100)(H,81,101)(H,82,89)(H,83,99)(H,84,94)(H,90,91)/t41-,42-,43+,46?,47?,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1

Standard InChI Key:  GXRCIUKULFXDGL-XQACUYJXSA-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: 1515.87

Molecular Weight (Monoisotopic): 1514.7302

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