ID: ALA5286469

Max Phase: Preclinical

Molecular Formula: C67H110N20O21

Molecular Weight: 1531.74

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C67H110N20O21/c1-12-34(8)52(63(105)81-42(65(107)108)21-17-27-74-67(71)72)86-62(104)51(33(6)7)84-54(96)35(9)76-64(106)53(36(10)88)87-61(103)49(31(2)3)83-46(91)30-75-55(97)39(20-16-26-73-66(69)70)78-58(100)43(28-38-18-14-13-15-19-38)82-57(99)41(23-25-47(92)93)79-56(98)40(22-24-45(68)90)80-60(102)50(32(4)5)85-59(101)44(29-48(94)95)77-37(11)89/h13-15,18-19,31-36,39-44,49-53,88H,12,16-17,20-30H2,1-11H3,(H2,68,90)(H,75,97)(H,76,106)(H,77,89)(H,78,100)(H,79,98)(H,80,102)(H,81,105)(H,82,99)(H,83,91)(H,84,96)(H,85,101)(H,86,104)(H,87,103)(H,92,93)(H,94,95)(H,107,108)(H4,69,70,73)(H4,71,72,74)/t34-,35-,36+,39-,40-,41+,42-,43-,44-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  ZGBMUKYBTQDMSL-IRPRDAAMSA-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: 1531.74

Molecular Weight (Monoisotopic): 1530.8154

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