NA

ID: ALA4061897

PubChem CID: 137635679

Max Phase: Preclinical

Molecular Formula: C70H101N15O17S2

Molecular Weight: 1488.80

Molecule Type: Small molecule

Names and Identifiers

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)O)C(=O)N2

Standard InChI:  InChI=1S/C70H101N15O17S2/c1-7-10-24-43-59(91)74-44(31-41-20-13-11-14-21-41)60(92)77-47(35-86)61(93)82-56(39(5)9-3)70(102)85-30-19-27-52(85)69(101)84-29-18-26-51(84)65(97)81-55(38(4)8-2)66(98)78-49-37-104-103-36-48(62(94)73-43)79-67(99)57(40(6)87)80-54(89)34-72-58(90)45(33-53(71)88)75-64(96)50-25-17-28-83(50)68(100)46(76-63(49)95)32-42-22-15-12-16-23-42/h11-16,20-23,38-40,43-52,55-57,86-87H,7-10,17-19,24-37H2,1-6H3,(H2,71,88)(H,72,90)(H,73,94)(H,74,91)(H,75,96)(H,76,95)(H,77,92)(H,78,98)(H,79,99)(H,80,89)(H,81,97)(H,82,93)/t38-,39-,40+,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1

Standard InChI Key:  STRDHBVHNPBKSI-TUWKVOSSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4061897

   ---

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

Calculated Properties

Molecular Weight: 1488.80

Molecular Weight (Monoisotopic): 1487.6941

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