N-{5-[3-(Aminomethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-2-morpholinophenyl}-4-chlorobenzenesulfonamide

ID: ALA3110355

Chembl Id: CHEMBL3110355

PubChem CID: 76335765

Max Phase: Preclinical

Molecular Formula: C26H24ClN7O3S

Molecular Weight: 550.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)nn12

Standard InChI:  InChI=1S/C26H24ClN7O3S/c27-18-6-8-19(9-7-18)38(35,36)32-22-15-17(5-10-23(22)33-11-13-37-14-12-33)25-20-3-1-2-4-21(20)26-30-29-24(16-28)34(26)31-25/h1-10,15,32H,11-14,16,28H2

Standard InChI Key:  YWKGGSJBLDHNJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3110355

   N-[5-[3-(aminomethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-2-morpholin-4-ylphenyl]-4-chlorobenzenesulfonamide

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: 550.04

Molecular Weight (Monoisotopic): 549.1350

AlogP: 3.69

#Rotatable Bonds: 6

Polar Surface Area: 127.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.86

CX Basic pKa: 7.26

CX LogP: 2.36

CX LogD: 2.38

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -2.00

References

1. Fedorov O, Lingard H, Wells C, Monteiro OP, Picaud S, Keates T, Yapp C, Philpott M, Martin SJ, Felletar I, Marsden BD, Filippakopoulos P, Müller S, Knapp S, Brennan PE..  (2014)  [1,2,4]triazolo[4,3-a]phthalazines: inhibitors of diverse bromodomains.,  57  (2): [PMID:24313754] [10.1021/jm401568s]

Source

Source(1):

• Scientific Literature