ID: ALA4069983

Max Phase: Preclinical

Molecular Formula: C72H104N14O17S2

Molecular Weight: 1501.84

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]([C@@H](C)CC)C(=O)N2

Standard InChI:  InChI=1S/C72H104N14O17S2/c1-8-12-26-45-61(92)75-46(33-43-22-15-13-16-23-43)62(93)78-49(37-87)63(94)83-59(42(7)11-4)72(103)86-32-21-29-54(86)71(102)85-31-20-28-53(85)67(98)82-58(41(6)10-3)69(100)80-51-39-105-104-38-50(64(95)74-45)79-68(99)57(40(5)9-2)81-55(88)36-73-60(91)47(35-56(89)90)76-66(97)52-27-19-30-84(52)70(101)48(77-65(51)96)34-44-24-17-14-18-25-44/h13-18,22-25,40-42,45-54,57-59,87H,8-12,19-21,26-39H2,1-7H3,(H,73,91)(H,74,95)(H,75,92)(H,76,97)(H,77,96)(H,78,93)(H,79,99)(H,80,100)(H,81,88)(H,82,98)(H,83,94)(H,89,90)/t40-,41-,42-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1

Standard InChI Key:  GKXRWFMZZKTMLH-AMQIIUFQSA-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: 1501.84

Molecular Weight (Monoisotopic): 1500.7145

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