ID: ALA4097952

Max Phase: Preclinical

Molecular Formula: C79H103N15O17S2

Molecular Weight: 1598.92

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(Cc3ccc(-c4ccccc4)cc3)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(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C79H103N15O17S2/c1-5-7-26-52-68(100)83-53(37-47-20-11-8-12-21-47)69(101)87-57(42-95)70(102)85-56(39-49-30-32-51(33-31-49)50-24-15-10-16-25-50)78(110)94-36-19-29-62(94)79(111)93-35-18-28-61(93)74(106)91-65(45(3)6-2)75(107)88-59-44-113-112-43-58(71(103)82-52)89-76(108)66(46(4)96)90-64(98)41-81-67(99)54(40-63(80)97)84-73(105)60-27-17-34-92(60)77(109)55(86-72(59)104)38-48-22-13-9-14-23-48/h8-16,20-25,30-33,45-46,52-62,65-66,95-96H,5-7,17-19,26-29,34-44H2,1-4H3,(H2,80,97)(H,81,99)(H,82,103)(H,83,100)(H,84,105)(H,85,102)(H,86,104)(H,87,101)(H,88,107)(H,89,108)(H,90,98)(H,91,106)/t45-,46+,52?,53-,54-,55-,56?,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1

Standard InChI Key:  DQNHCMZBSBGSHL-WHWPOIBTSA-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: 1598.92

Molecular Weight (Monoisotopic): 1597.7098

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