ID: ALA4646032

Max Phase: Preclinical

Molecular Formula: C44H64BrN8O10+

Molecular Weight: 944.95

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](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(N)=O)C1CCCC1

Standard InChI:  InChI=1S/C44H63BrN8O10/c1-5-31(47-42(61)34(25-27-13-7-6-8-14-27)50-39(58)29-18-20-30(45)21-19-29)40(59)52-37(28-15-9-10-16-28)44(63)49-33(17-11-12-24-53(2,3)4)41(60)51-35(26-54)43(62)48-32(38(46)57)22-23-36(55)56/h6-8,13-14,18-21,28,31-35,37,54H,5,9-12,15-17,22-26H2,1-4H3,(H8-,46,47,48,49,50,51,52,55,56,57,58,59,60,61,62,63)/p+1/t31-,32-,33-,34-,35-,37-/m0/s1

Standard InChI Key:  ZFCISWNBGCJTCX-OPGKZIRUSA-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: 944.95

Molecular Weight (Monoisotopic): 943.3923

AlogP: 1.03

#Rotatable Bonds: 26

Polar Surface Area: 275.22

Molecular Species: ACID

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: -3.01

CX LogD: -2.24

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.06

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