ID: ALA3559502

Max Phase: Preclinical

Molecular Formula: C37H55BrN7O5+

Molecular Weight: 757.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[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)NCCN)C1CCCC1

Standard InChI:  InChI=1S/C37H54BrN7O5/c1-25(41-36(49)31(24-26-12-6-5-7-13-26)43-34(47)28-17-19-29(38)20-18-28)33(46)44-32(27-14-8-9-15-27)37(50)42-30(35(48)40-22-21-39)16-10-11-23-45(2,3)4/h5-7,12-13,17-20,25,27,30-32H,8-11,14-16,21-24,39H2,1-4H3,(H4-,40,41,42,43,44,46,47,48,49,50)/p+1/t25-,30-,31-,32-/m0/s1

Standard InChI Key:  CYVZGBDXHJCJDZ-ACRCOBMYSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 757.80

Molecular Weight (Monoisotopic): 756.3443

AlogP: 2.41

#Rotatable Bonds: 19

Polar Surface Area: 171.52

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.82

CX Basic pKa: 9.16

CX LogP: -1.64

CX LogD: -3.38

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.13

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]

Source

Source(1):

• Scientific Literature