ID: ALA4640223

Max Phase: Preclinical

Molecular Formula: C73H85BrN11O16S+

Molecular Weight: 1484.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O

Standard InChI:  InChI=1S/C73H84BrN11O16S/c1-5-53(78-69(96)57(36-42-16-8-6-9-17-42)82-65(92)44-22-24-45(74)25-23-44)66(93)83-58(37-43-18-10-7-11-19-43)70(97)80-55(21-13-15-35-85(2,3)4)67(94)84-59(41-86)71(98)81-56(32-33-62(89)90)68(95)79-54(64(75)91)20-12-14-34-76-73(102)77-46-26-29-49(52(38-46)72(99)100)63-50-30-27-47(87)39-60(50)101-61-40-48(88)28-31-51(61)63/h6-11,16-19,22-31,38-40,53-59,86H,5,12-15,20-21,32-37,41H2,1-4H3,(H13-,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,102)/p+1/t53-,54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  JZLPRLQRTFDCLM-MQEJUTFJSA-O

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: 1484.51

Molecular Weight (Monoisotopic): 1482.5074

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. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F..  (2020)  Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins.,  28  (1): [PMID:31753799] [10.1016/j.bmc.2019.115176]

Source

Source(1):

• Scientific Literature