ID: ALA4091912

Max Phase: Preclinical

Molecular Formula: C29H31N5O3

Molecular Weight: 497.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(cc1N1C(=O)c3cccc4c(N(C)CCN5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C29H31N5O3/c1-18-16-24-25(32(4)29(37)31(24)3)17-23(18)34-27(35)20-9-7-8-19-22(11-10-21(26(19)20)28(34)36)30(2)14-15-33-12-5-6-13-33/h7-11,16-17H,5-6,12-15H2,1-4H3

Standard InChI Key:  LIGPIGAGCDCBGQ-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: 497.60

Molecular Weight (Monoisotopic): 497.2427

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 70.79

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.31

CX LogP: 3.87

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.21

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