ID: ALA4518217

Max Phase: Preclinical

Molecular Formula: C62H58N8O16S2

Molecular Weight: 1235.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1

Standard InChI:  InChI=1S/C62H58N8O16S2/c1-85-45-22-14-39(15-23-45)41-18-26-47(27-19-41)87(81,82)69(53(57(73)65-79)30-34-67-59(75)49-10-3-4-11-50(49)60(67)76)36-32-63-55(71)43-8-7-9-44(38-43)56(72)64-33-37-70(88(83,84)48-28-20-42(21-29-48)40-16-24-46(86-2)25-17-40)54(58(74)66-80)31-35-68-61(77)51-12-5-6-13-52(51)62(68)78/h3-29,38,53-54,79-80H,30-37H2,1-2H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t53-,54-/m1/s1

Standard InChI Key:  DYMSXYKQOWNDKR-RDTHBMROSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1235.32

Molecular Weight (Monoisotopic): 1234.3412

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, Nuti E, Gifford V, Ito N, Camodeca C, Tuccinardi T, Nencetti S, Orlandini E, Itoh Y, Rossello A..  (2019)  Design, synthesis and biological evaluation of bifunctional inhibitors of membrane type 1 matrix metalloproteinase (MT1-MMP).,  27  (1): [PMID:30522899] [10.1016/j.bmc.2018.11.041]

Source

Source(1):

• Scientific Literature