ID: ALA5267646

Max Phase: Preclinical

Molecular Formula: C40H65N11O19S2

Molecular Weight: 1068.15

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C40H65N11O19S2/c1-16(2)10-23-36(65)43-17(3)31(60)42-11-27(55)45-26(40(69)70)15-72-71-14-20(41)33(62)51-30(19(5)54)39(68)47-21(6-8-28(56)57)34(63)44-18(4)32(61)49-24(12-52)37(66)46-22(7-9-29(58)59)35(64)50-25(13-53)38(67)48-23/h16-26,30,52-54H,6-15,41H2,1-5H3,(H,42,60)(H,43,65)(H,44,63)(H,45,55)(H,46,66)(H,47,68)(H,48,67)(H,49,61)(H,50,64)(H,51,62)(H,56,57)(H,58,59)(H,69,70)/t17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1

Standard InChI Key:  DZWNRDSVKIOYNB-IYXPPYDQSA-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: 1068.15

Molecular Weight (Monoisotopic): 1067.3900

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:

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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