ID: ALA4104538

Max Phase: Preclinical

Molecular Formula: C28H28N4O4

Molecular Weight: 484.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1CCN(c2ccc3c4c(cccc24)C(=O)N(c2cc4c(cc2C)n(C)c(=O)n4C)C3=O)CC1

Standard InChI:  InChI=1S/C28H28N4O4/c1-16-14-23-24(30(3)28(35)29(23)2)15-22(16)32-26(33)19-7-5-6-18-21(9-8-20(25(18)19)27(32)34)31-12-10-17(36-4)11-13-31/h5-9,14-15,17H,10-13H2,1-4H3

Standard InChI Key:  GGJRFYLWAXMCNR-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: 484.56

Molecular Weight (Monoisotopic): 484.2111

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 76.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.23

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -0.92

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