ID: ALA5283310

Max Phase: Preclinical

Molecular Formula: C31H41N5O10S

Molecular Weight: 675.76

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OCCCn2cc(CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)O[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C31H41N5O10S/c1-19(2)27(30(41)42)36(47(43,44)24-12-10-22(11-13-24)21-8-5-4-6-9-21)17-23-16-35(34-33-23)14-7-15-45-31-26(32-20(3)38)29(40)28(39)25(18-37)46-31/h4-6,8-13,16,19,25-29,31,37,39-40H,7,14-15,17-18H2,1-3H3,(H,32,38)(H,41,42)/t25-,26-,27-,28-,29-,31-/m1/s1

Standard InChI Key:  WLPRWJCCGMDGLQ-HATSJDEBSA-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: 675.76

Molecular Weight (Monoisotopic): 675.2574

AlogP: 0.60

#Rotatable Bonds: 15

Polar Surface Area: 213.64

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.22

CX Basic pKa: 0.05

CX LogP: 0.77

CX LogD: -2.67

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -0.27

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