ID: ALA5291260

Max Phase: Preclinical

Molecular Formula: C91H143N31O32S3

Molecular Weight: 2279.53

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C91H143N31O32S3/c1-43(124)70(120-77(142)51(17-10-30-103-91(99)100)108-73(138)49(15-8-28-101-89(95)96)107-66(130)38-105-72(137)52(23-25-67(131)132)109-83(148)59(40-155)117-79(144)55(33-46-19-21-47(126)22-20-46)112-74(139)48(14-6-7-27-92)106-65(129)37-104-64(128)36-93)85(150)110-50(16-9-29-102-90(97)98)75(140)113-54(32-45-12-4-3-5-13-45)78(143)116-58(39-123)82(147)118-60(41-156)84(149)114-56(34-63(94)127)81(146)121-71(44(2)125)86(151)111-53(24-26-68(133)134)76(141)115-57(35-69(135)136)80(145)119-61(42-157)87(152)122-31-11-18-62(122)88(153)154/h3-5,12-13,19-22,43-44,48-62,70-71,123-126,155-157H,6-11,14-18,23-42,92-93H2,1-2H3,(H2,94,127)(H,104,128)(H,105,137)(H,106,129)(H,107,130)(H,108,138)(H,109,148)(H,110,150)(H,111,151)(H,112,139)(H,113,140)(H,114,149)(H,115,141)(H,116,143)(H,117,144)(H,118,147)(H,119,145)(H,120,142)(H,121,146)(H,131,132)(H,133,134)(H,135,136)(H,153,154)(H4,95,96,101)(H4,97,98,102)(H4,99,100,103)/t43-,44-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,70+,71+/m1/s1

Standard InChI Key:  JURNEMRVBJCVFJ-GITOHLORSA-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: 2279.53

Molecular Weight (Monoisotopic): 2277.9678

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:

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