ID: ALA4647581

Max Phase: Preclinical

Molecular Formula: C73H87BrN11O15S+

Molecular Weight: 1470.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)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/C73H86BrN11O15S/c1-41(2)34-57(69(95)79-55(64(75)90)16-10-12-32-76-73(101)78-47-24-29-51(54(37-47)72(98)99)63-52-30-27-49(88)38-61(52)100-62-39-50(89)28-31-53(62)63)83-71(97)60(40-86)84-67(93)56(17-11-13-33-85(4,5)6)80-70(96)59(36-44-18-25-48(87)26-19-44)81-65(91)42(3)77-68(94)58(35-43-14-8-7-9-15-43)82-66(92)45-20-22-46(74)23-21-45/h7-9,14-15,18-31,37-39,41-42,55-60,86H,10-13,16-17,32-36,40H2,1-6H3,(H13-,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,101)/p+1/t42-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  RTZWWZLSYSTNKU-VJMNTWHBSA-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: 1470.53

Molecular Weight (Monoisotopic): 1468.5282

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