ID: ALA4242598

Max Phase: Preclinical

Molecular Formula: C26H24N4O4

Molecular Weight: 456.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1

Standard InChI:  InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1

Standard InChI Key:  FVEYIFISRORTDD-ROUUACIJSA-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: 456.50

Molecular Weight (Monoisotopic): 456.1798

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 97.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa: 2.99

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.46

References

1. Qiu H, Liu-Bujalski L, Caldwell RD, Follis AV, Gardberg A, Goutopoulos A, Grenningloh R, Head J, Johnson T, Jones R, Mochalkin I, Morandi F, Neagu C, Sherer B..  (2018)  Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.,  28  (17): [PMID:30122225] [10.1016/j.bmcl.2018.07.008]

Source

Source(1):

• Scientific Literature