ID: ALA5288351

Max Phase: Preclinical

Molecular Formula: C36H60N10O17S2

Molecular Weight: 969.06

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](N)CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)O

Standard InChI:  InChI=1S/C36H60N10O17S2/c1-15(2)9-21(33(59)39-16(3)28(54)38-10-25(49)41-24(14-65)36(62)63)44-35(61)23(12-48)46-32(58)20(6-8-27(52)53)43-34(60)22(11-47)45-29(55)17(4)40-31(57)19(5-7-26(50)51)42-30(56)18(37)13-64/h15-24,47-48,64-65H,5-14,37H2,1-4H3,(H,38,54)(H,39,59)(H,40,57)(H,41,49)(H,42,56)(H,43,60)(H,44,61)(H,45,55)(H,46,58)(H,50,51)(H,52,53)(H,62,63)/t16-,17-,18-,19-,20-,21-,22-,23-,24-/m0/s1

Standard InChI Key:  BVQRFQYOZQQBQL-WIKDVRPQSA-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: 969.06

Molecular Weight (Monoisotopic): 968.3579

AlogP: -6.95

#Rotatable Bonds: 31

Polar Surface Area: 440.28

Molecular Species: ACID

HBA: 17

HBD: 17

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.42

CX Basic pKa: 7.79

CX LogP: -10.01

CX LogD: -16.28

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.12

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