5-(4-Fluorophenyl)-11-methyl-8-((methylsulfonyl)methyl)-2,4,5,11-tetrahydro-1H-2,5,11-triazadibenzo[cd,h]azulen-1-one

ID: ALA4215988

Chembl Id: CHEMBL4215988

PubChem CID: 145972103

Max Phase: Preclinical

Molecular Formula: C23H20FN3O3S

Molecular Weight: 437.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1)C2

Standard InChI:  InChI=1S/C23H20FN3O3S/c1-26-11-15-12-27(17-6-4-16(24)5-7-17)20-8-3-14(13-31(2,29)30)9-18(20)19-10-25-23(28)22(26)21(15)19/h3-11H,12-13H2,1-2H3,(H,25,28)

Standard InChI Key:  QGTJNNMFLDHNQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4215988

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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: 437.50

Molecular Weight (Monoisotopic): 437.1209

AlogP: 3.87

#Rotatable Bonds: 3

Polar Surface Area: 75.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.03

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.87

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