ID: ALA5268743

Max Phase: Preclinical

Molecular Formula: C74H109N21O21S

Molecular Weight: 1660.88

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C74H109N21O21S/c1-38(2)59(71(115)91-51(61(77)105)34-41-14-8-6-9-15-41)94-67(111)50(30-33-117-5)90-69(113)53(36-43-20-22-44(98)23-21-43)93-72(116)60(39(3)96)95-66(110)49(26-29-58(103)104)88-62(106)45(18-12-31-82-73(78)79)85-64(108)47(24-27-55(75)99)87-63(107)46(19-13-32-83-74(80)81)86-68(112)52(35-42-16-10-7-11-17-42)92-65(109)48(25-28-57(101)102)89-70(114)54(37-56(76)100)84-40(4)97/h6-11,14-17,20-23,38-39,45-54,59-60,96,98H,12-13,18-19,24-37H2,1-5H3,(H2,75,99)(H2,76,100)(H2,77,105)(H,84,97)(H,85,108)(H,86,112)(H,87,107)(H,88,106)(H,89,114)(H,90,113)(H,91,115)(H,92,109)(H,93,116)(H,94,111)(H,95,110)(H,101,102)(H,103,104)(H4,78,79,82)(H4,80,81,83)/t39-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,59+,60+/m1/s1

Standard InChI Key:  BXCFLJSGGFZCJE-CVGGUDLKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1660.88

Molecular Weight (Monoisotopic): 1659.7828

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Cuffaro D, Ciccone L, Rossello A, Nuti E, Santamaria S..  (2022)  Targeting Aggrecanases for Osteoarthritis Therapy: From Zinc Chelation to Exosite Inhibition.,  65  (20.0): [PMID:36250680] [10.1021/acs.jmedchem.2c01177]

Source

Source(1):

• Scientific Literature