(3S,6S,9S,12S)-3-benzyl-1-(4-bromophenyl)-9-cyclopentyl-6-methyl-1,4,7,10,13-pentaoxo-12-(4-(trimethylammonio)butyl)-2,5,8,11,14-pentaazahexadecan-16-aminium

ID: ALA3559502

Chembl Id: CHEMBL3559502

PubChem CID: 90655632

Max Phase: Preclinical

Molecular Formula: C37H55BrN7O5+

Molecular Weight: 757.80

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA3559502

   Bz(4-Br)-Phe-Ala-Gly(cPent)-Lys(Me3)-NHEtNH2

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

Calculated 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