SID14742039

ID: ALA1341841

Chembl Id: CHEMBL1341841

PubChem CID: 4896972

Max Phase: Preclinical

Molecular Formula: C25H23N5O2S

Molecular Weight: 457.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)c1ccccc1

Standard InChI:  InChI=1S/C25H23N5O2S/c1-16-13-14-20(15-23(16)33(31,32)29-17(2)19-9-5-4-6-10-19)24-21-11-7-8-12-22(21)25-27-26-18(3)30(25)28-24/h4-15,17,29H,1-3H3

Standard InChI Key:  MVSPLLWBUITGNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1341841

   2-Methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-(1-phenyl-ethyl)-benzenesulfonamide

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: 457.56

Molecular Weight (Monoisotopic): 457.1572

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 1.47

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays