ID: ALA4089025

Max Phase: Preclinical

Molecular Formula: C65H98N16O18S2

Molecular Weight: 1455.73

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](CC(N)=O)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/C65H98N16O18S2/c1-7-10-19-37-54(88)70-38(26-36-17-12-11-13-18-36)55(89)73-41(30-82)56(90)78-51(34(5)9-3)65(99)81-25-16-22-46(81)64(98)80-24-15-21-45(80)60(94)77-50(33(4)8-2)61(95)74-43-32-101-100-31-42(57(91)69-37)75-62(96)52(35(6)83)76-49(86)29-68-53(87)39(27-47(66)84)71-59(93)44-20-14-23-79(44)63(97)40(28-48(67)85)72-58(43)92/h11-13,17-18,33-35,37-46,50-52,82-83H,7-10,14-16,19-32H2,1-6H3,(H2,66,84)(H2,67,85)(H,68,87)(H,69,91)(H,70,88)(H,71,93)(H,72,92)(H,73,89)(H,74,95)(H,75,96)(H,76,86)(H,77,94)(H,78,90)/t33-,34-,35+,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-/m0/s1

Standard InChI Key:  JVZPQHKPOFQOMZ-SUANUBPSSA-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: 1455.73

Molecular Weight (Monoisotopic): 1454.6686

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