ID: ALA4081142

Max Phase: Preclinical

Molecular Formula: C68H95N15O19S2

Molecular Weight: 1490.73

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](CC(=O)O)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/C68H95N15O19S2/c1-5-7-21-40-57(91)72-41(28-38-17-10-8-11-18-38)58(92)76-45(33-84)59(93)75-44(31-53(88)89)67(101)83-27-16-24-50(83)68(102)82-26-15-23-49(82)63(97)80-54(36(3)6-2)64(98)77-47-35-104-103-34-46(60(94)71-40)78-65(99)55(37(4)85)79-52(87)32-70-56(90)42(30-51(69)86)73-62(96)48-22-14-25-81(48)66(100)43(74-61(47)95)29-39-19-12-9-13-20-39/h8-13,17-20,36-37,40-50,54-55,84-85H,5-7,14-16,21-35H2,1-4H3,(H2,69,86)(H,70,90)(H,71,94)(H,72,91)(H,73,96)(H,74,95)(H,75,93)(H,76,92)(H,77,98)(H,78,99)(H,79,87)(H,80,97)(H,88,89)/t36-,37+,40?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1

Standard InChI Key:  ZKLYQHVHVVAWTL-DDBJZMQKSA-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: 1490.73

Molecular Weight (Monoisotopic): 1489.6370

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