ID: ALA5268022

Max Phase: Preclinical

Molecular Formula: C40H67N11O19S2

Molecular Weight: 1070.17

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=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](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)O

Standard InChI:  InChI=1S/C40H67N11O19S2/c1-16(2)10-23(36(65)43-17(3)31(60)42-11-27(55)45-26(15-72)40(69)70)48-38(67)25(13-53)50-35(64)22(7-9-29(58)59)46-37(66)24(12-52)49-32(61)18(4)44-34(63)21(6-8-28(56)57)47-39(68)30(19(5)54)51-33(62)20(41)14-71/h16-26,30,52-54,71-72H,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:  ACORDUNGMGQPHE-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: 1070.17

Molecular Weight (Monoisotopic): 1069.4056

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