ID: ALA4088524

Max Phase: Preclinical

Molecular Formula: C70H100N14O18S2

Molecular Weight: 1489.78

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)O)C(=O)N2

Standard InChI:  InChI=1S/C70H100N14O18S2/c1-7-10-24-43-59(91)73-44(31-41-20-13-11-14-21-41)60(92)76-47(35-85)61(93)81-56(39(5)9-3)70(102)84-30-19-27-52(84)69(101)83-29-18-26-51(83)65(97)80-55(38(4)8-2)66(98)77-49-37-104-103-36-48(62(94)72-43)78-67(99)57(40(6)86)79-53(87)34-71-58(90)45(33-54(88)89)74-64(96)50-25-17-28-82(50)68(100)46(75-63(49)95)32-42-22-15-12-16-23-42/h11-16,20-23,38-40,43-52,55-57,85-86H,7-10,17-19,24-37H2,1-6H3,(H,71,90)(H,72,94)(H,73,91)(H,74,96)(H,75,95)(H,76,92)(H,77,98)(H,78,99)(H,79,87)(H,80,97)(H,81,93)(H,88,89)/t38-,39-,40+,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1

Standard InChI Key:  IFKDGZBHQPMMNC-TUWKVOSSSA-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: 1489.78

Molecular Weight (Monoisotopic): 1488.6781

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