ID: ALA5266587

Max Phase: Preclinical

Molecular Formula: C82H109N25O24S2

Molecular Weight: 1893.06

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)O

Standard InChI:  InChI=1S/C82H109N25O24S2/c1-41(109)70(81(131)104-57(39-132)74(124)93-32-63(112)91-31-62(111)92-37-69(119)120)105-75(125)51(17-8-20-86-82(84)85)99-77(127)56(38-108)102-78(128)58(40-133)103-76(126)55(26-68(117)118)98-65(114)34-94-72(122)53(24-43-29-88-49-15-6-3-12-46(43)49)100-79(129)59-18-9-22-107(59)67(116)36-96-73(123)54(25-44-30-89-50-16-7-4-13-47(44)50)101-80(130)60-19-10-21-106(60)66(115)35-95-71(121)52(97-64(113)33-90-61(110)27-83)23-42-28-87-48-14-5-2-11-45(42)48/h2-7,11-16,28-30,41,51-60,70,87-89,108-109,132-133H,8-10,17-27,31-40,83H2,1H3,(H,90,110)(H,91,112)(H,92,111)(H,93,124)(H,94,122)(H,95,121)(H,96,123)(H,97,113)(H,98,114)(H,99,127)(H,100,129)(H,101,130)(H,102,128)(H,103,126)(H,104,131)(H,105,125)(H,117,118)(H,119,120)(H4,84,85,86)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,70+/m1/s1

Standard InChI Key:  ZPWSHSRNNAHOOC-LJCKMFAXSA-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: 1893.06

Molecular Weight (Monoisotopic): 1891.7519

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. 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