ID: ALA4097688

Max Phase: Preclinical

Molecular Formula: C72H105N15O16S2

Molecular Weight: 1500.85

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

Standard InChI:  InChI=1S/C72H105N15O16S2/c1-8-12-26-45-61(92)76-46(33-43-22-15-13-16-23-43)62(93)79-49(37-88)63(94)84-59(42(7)11-4)72(103)87-32-21-29-54(87)71(102)86-31-20-28-53(86)67(98)83-58(41(6)10-3)69(100)81-51-39-105-104-38-50(64(95)75-45)80-68(99)57(40(5)9-2)82-56(90)36-74-60(91)47(35-55(73)89)77-66(97)52-27-19-30-85(52)70(101)48(78-65(51)96)34-44-24-17-14-18-25-44/h13-18,22-25,40-42,45-54,57-59,88H,8-12,19-21,26-39H2,1-7H3,(H2,73,89)(H,74,91)(H,75,95)(H,76,92)(H,77,97)(H,78,96)(H,79,93)(H,80,99)(H,81,100)(H,82,90)(H,83,98)(H,84,94)/t40-,41-,42-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1

Standard InChI Key:  AZRVCXUXDIKNHB-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: 1500.85

Molecular Weight (Monoisotopic): 1499.7305

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