N1-(4-((6-((8-((6-(4-((4-((1S,2R)-2-aminocyclopropyl)phenyl)amino)-4-oxobutanamido)hexyl)amino)octyl)amino)hexyl)carbamoyl)phenyl)-N8-hydroxyoctanediamide trihydrochloride salt

ID: ALA4227575

Chembl Id: CHEMBL4227575

PubChem CID: 145969082

Max Phase: Preclinical

Molecular Formula: C48H81Cl3N8O6

Molecular Weight: 863.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCCCCNCCCCCCCCNCCCCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1

Standard InChI:  InChI=1S/C48H78N8O6.3ClH/c49-43-37-42(43)38-21-25-40(26-22-38)55-46(59)30-29-44(57)52-35-17-9-7-15-33-50-31-13-5-1-2-6-14-32-51-34-16-8-10-18-36-53-48(61)39-23-27-41(28-24-39)54-45(58)19-11-3-4-12-20-47(60)56-62;;;/h21-28,42-43,50-51,62H,1-20,29-37,49H2,(H,52,57)(H,53,61)(H,54,58)(H,55,59)(H,56,60);3*1H/t42-,43+;;;/m0.../s1

Standard InChI Key:  FQUVAKZTHVFTKL-IIGUCPBHSA-N

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: 863.20

Molecular Weight (Monoisotopic): 862.6044

AlogP: 7.19

#Rotatable Bonds: 37

Polar Surface Area: 215.81

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.82

CX Basic pKa: 11.05

CX LogP: 3.80

CX LogD: -2.30

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.02

Np Likeness Score: -0.28

References

1. Milelli A, Marchetti C, Turrini E, Catanzaro E, Mazzone R, Tomaselli D, Fimognari C, Tumiatti V, Minarini A..  (2018)  Novel polyamine-based Histone deacetylases-Lysine demethylase 1 dual binding inhibitors.,  28  (6): [PMID:29496367] [10.1016/j.bmcl.2018.02.034]

Source

Source(1):

• Scientific Literature