ID: ALA3234145

Max Phase: Preclinical

Molecular Formula: C35H52N7O8+

Molecular Weight: 698.84

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)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(N)=O

Standard InChI:  InChI=1S/C35H51N7O8/c1-22(37-34(49)28(38-23(2)44)19-24-11-7-6-8-12-24)32(47)40-29(20-25-14-16-26(45)17-15-25)35(50)39-27(13-9-10-18-42(3,4)5)33(48)41-30(21-43)31(36)46/h6-8,11-12,14-17,22,27-30,43H,9-10,13,18-21H2,1-5H3,(H7-,36,37,38,39,40,41,44,45,46,47,48,49,50)/p+1/t22-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  CMAVMDKQDSBJEX-NELKFLMZSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 698.84

Molecular Weight (Monoisotopic): 698.3872

AlogP: -1.00

#Rotatable Bonds: 20

Polar Surface Area: 229.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -5.23

CX LogD: -4.95

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: 0.23

References

1. Simhadri C, Daze KD, Douglas SF, Quon TT, Dev A, Gignac MC, Peng F, Heller M, Boulanger MJ, Wulff JE, Hof F..  (2014)  Chromodomain antagonists that target the polycomb-group methyllysine reader protein chromobox homolog 7 (CBX7).,  57  (7): [PMID:24625057] [10.1021/jm401487x]

2. Milosevich N, Gignac MC, McFarlane J, Simhadri C, Horvath S, Daze KD, Croft CS, Dheri A, Quon TT, Douglas SF, Wulff JE, Paci I, Hof F..  (2016)  Selective Inhibition of CBX6: A Methyllysine Reader Protein in the Polycomb Family.,  7  (2): [PMID:26985288] [10.1021/acsmedchemlett.5b00378]

Source

Source(1):

• Scientific Literature