ID: ALA4067538

Max Phase: Preclinical

Molecular Formula: C23H19N3O4

Molecular Weight: 401.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)[nH]c2cc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)ccc21

Standard InChI:  InChI=1S/C23H19N3O4/c1-25-19-10-8-14(12-18(19)24-23(25)30)26-21(28)16-6-2-5-15-13(4-3-11-27)7-9-17(20(15)16)22(26)29/h2,5-10,12,27H,3-4,11H2,1H3,(H,24,30)

Standard InChI Key:  OGFBLTYSHLJDTR-UHFFFAOYSA-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

Properties

Molecular Weight: 401.42

Molecular Weight (Monoisotopic): 401.1376

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 95.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.78

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.58

References

1. Bouché L, Christ CD, Siegel S, Fernández-Montalván AE, Holton SJ, Fedorov O, Ter Laak A, Sugawara T, Stöckigt D, Tallant C, Bennett J, Monteiro O, Díaz-Sáez L, Siejka P, Meier J, Pütter V, Weiske J, Müller S, Huber KVM, Hartung IV, Haendler B..  (2017)  Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.,  60  (9): [PMID:28402630] [10.1021/acs.jmedchem.7b00306]

Source

Source(1):

• Scientific Literature