ID: ALA5269839

Max Phase: Preclinical

Molecular Formula: C98H152N30O26S

Molecular Weight: 2198.55

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(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C98H152N30O26S/c1-53(2)79(94(151)125-70(46-56-21-9-6-10-22-56)90(147)115-61(24-12-15-40-100)82(139)112-51-76(133)114-68(96(153)154)25-13-16-41-101)127-88(145)67(38-44-155-4)121-91(148)71(47-57-28-30-59(130)31-29-57)126-95(152)80(54(3)129)128-87(144)66(34-37-78(136)137)119-83(140)62(26-17-42-110-97(105)106)116-85(142)64(32-35-74(103)131)118-84(141)63(27-18-43-111-98(107)108)117-89(146)69(45-55-19-7-5-8-20-55)123-86(143)65(33-36-77(134)135)120-93(150)73(49-75(104)132)124-92(149)72(48-58-50-109-52-113-58)122-81(138)60(102)23-11-14-39-99/h5-10,19-22,28-31,50,52-54,60-73,79-80,129-130H,11-18,23-27,32-49,51,99-102H2,1-4H3,(H2,103,131)(H2,104,132)(H,109,113)(H,112,139)(H,114,133)(H,115,147)(H,116,142)(H,117,146)(H,118,141)(H,119,140)(H,120,150)(H,121,148)(H,122,138)(H,123,143)(H,124,149)(H,125,151)(H,126,152)(H,127,145)(H,128,144)(H,134,135)(H,136,137)(H,153,154)(H4,105,106,110)(H4,107,108,111)/t54-,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,79+,80+/m1/s1

Standard InChI Key:  YXUUFOAVXKDYLU-GWZPJTRNSA-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: 2198.55

Molecular Weight (Monoisotopic): 2197.1215

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