ID: ALA4642464

Max Phase: Preclinical

Molecular Formula: C45H60BrN8O11+

Molecular Weight: 968.92

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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

Standard InChI:  InChI=1S/C45H59BrN8O11/c1-27(48-43(63)35(24-28-10-6-5-7-11-28)52-41(61)30-15-17-31(46)18-16-30)40(60)51-36(25-29-13-19-32(56)20-14-29)44(64)50-34(12-8-9-23-54(2,3)4)42(62)53-37(26-55)45(65)49-33(39(47)59)21-22-38(57)58/h5-7,10-11,13-20,27,33-37,55H,8-9,12,21-26H2,1-4H3,(H9-,47,48,49,50,51,52,53,56,57,58,59,60,61,62,63,64,65)/p+1/t27-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  YWACDKZPYSQVFM-QJSKOQLASA-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: 968.92

Molecular Weight (Monoisotopic): 967.3559

AlogP: 0.40

#Rotatable Bonds: 26

Polar Surface Area: 295.45

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: -3.50

CX LogD: -2.73

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: 0.11

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