10-Methyl-7-((methylsulfonyl)methyl)-4-(pyridin-2-yl)-3,4-dihydro-1H-1,4,10-triazadibenzo[cd,f]azulen-11(10H)-one

ID: ALA4208129

Chembl Id: CHEMBL4208129

PubChem CID: 78425807

Max Phase: Preclinical

Molecular Formula: C22H20N4O3S

Molecular Weight: 420.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2

Standard InChI:  InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3

Standard InChI Key:  LJLJARSDBHJRGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4208129

   15-Methyl-4-(methylsulfonylmethyl)-8-pyridin-2-yl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

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: 420.49

Molecular Weight (Monoisotopic): 420.1256

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 88.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.19

CX Basic pKa: 4.92

CX LogP: 1.38

CX LogD: 1.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.91

References

1. Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF..  (2018)  Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors.,  28  (10): [PMID:29678460] [10.1016/j.bmcl.2018.04.020]

Source

Source(1):

• Scientific Literature