ID: ALA5273632

Max Phase: Preclinical

Molecular Formula: C57H66N14O14

Molecular Weight: 1171.24

Representations

Canonical SMILES:  NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C57H66N14O14/c58-23-46(72)62-27-47(73)66-40(19-31-24-59-37-12-4-1-9-34(31)37)52(79)64-29-49(75)70-17-8-16-45(70)56(83)69-42(21-33-26-61-39-14-6-3-11-36(33)39)54(81)65-30-50(76)71-18-7-15-44(71)55(82)68-41(20-32-25-60-38-13-5-2-10-35(32)38)53(80)63-28-48(74)67-43(57(84)85)22-51(77)78/h1-6,9-14,24-26,40-45,59-61H,7-8,15-23,27-30,58H2,(H,62,72)(H,63,80)(H,64,79)(H,65,81)(H,66,73)(H,67,74)(H,68,82)(H,69,83)(H,77,78)(H,84,85)/t40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  YZHWEVKXHCYFES-RCWIFLETSA-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: 1171.24

Molecular Weight (Monoisotopic): 1170.4883

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