ID: ALA5268051

Max Phase: Preclinical

Molecular Formula: C80H133N29O28S2

Molecular Weight: 2013.25

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)O

Standard InChI:  InChI=1S/C80H133N29O28S2/c1-36(2)58(105-56(118)30-93-54(116)28-92-55(117)29-94-63(122)50(34-138)104-75(134)61(39(6)114)107-66(125)43(17-11-23-90-79(85)86)95-62(121)41(81)31-110)73(132)97-44(20-21-53(82)115)65(124)99-46(26-40-14-8-7-9-15-40)67(126)101-49(33-112)70(129)102-48(32-111)69(128)96-42(16-10-22-89-78(83)84)64(123)100-47(27-57(119)120)68(127)103-51(35-139)71(130)108-60(38(5)113)74(133)98-45(18-12-24-91-80(87)88)76(135)109-25-13-19-52(109)72(131)106-59(37(3)4)77(136)137/h7-9,14-15,36-39,41-52,58-61,110-114,138-139H,10-13,16-35,81H2,1-6H3,(H2,82,115)(H,92,117)(H,93,116)(H,94,122)(H,95,121)(H,96,128)(H,97,132)(H,98,133)(H,99,124)(H,100,123)(H,101,126)(H,102,129)(H,103,127)(H,104,134)(H,105,118)(H,106,131)(H,107,125)(H,108,130)(H,119,120)(H,136,137)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t38-,39-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,58+,59+,60+,61+/m1/s1

Standard InChI Key:  PVIHCEARCGNMHN-KAHBXVGCSA-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: 2013.25

Molecular Weight (Monoisotopic): 2011.9316

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