ID: ALA4063112

Max Phase: Preclinical

Molecular Formula: C26H24N4O3

Molecular Weight: 440.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C26H24N4O3/c1-15-13-21-22(28(3)26(33)27(21)2)14-20(15)30-24(31)17-8-6-7-16-19(29-11-4-5-12-29)10-9-18(23(16)17)25(30)32/h6-10,13-14H,4-5,11-12H2,1-3H3

Standard InChI Key:  JBAYIFKKENLJOW-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: 440.50

Molecular Weight (Monoisotopic): 440.1848

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 67.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.31

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.03

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