ID: ALA4066104

Max Phase: Preclinical

Molecular Formula: C33H35N7O6

Molecular Weight: 625.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C

Standard InChI:  InChI=1S/C33H35N7O6/c1-8-28(41)38-24-16-22(12-10-18(24)2)37-33-35-17-23(30(34-4)40-33)32(43)39-25-15-21(11-9-19(25)3)36-31(42)20-13-26(44-5)29(46-7)27(14-20)45-6/h8-17H,1H2,2-7H3,(H,36,42)(H,38,41)(H,39,43)(H2,34,35,37,40)

Standard InChI Key:  XURALSVDCFXBAX-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: 625.69

Molecular Weight (Monoisotopic): 625.2649

AlogP: 5.53

#Rotatable Bonds: 12

Polar Surface Area: 164.83

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.79

CX Basic pKa: 4.81

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -0.96

References

1. Liang X, Lv F, Wang B, Yu K, Wu H, Qi Z, Jiang Z, Chen C, Wang A, Miao W, Wang W, Hu Z, Liu J, Liu X, Zhao Z, Wang L, Zhang S, Ye Z, Wang C, Ren T, Wang Y, Liu Q, Liu J..  (2017)  Discovery of 2-((3-Acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide (CHMFL-BMX-078) as a Highly Potent and Selective Type II Irreversible Bone Marrow Kinase in the X Chromosome (BMX) Kinase Inhibitor.,  60  (5): [PMID:28140585] [10.1021/acs.jmedchem.6b01413]

2. Wang L, Zhao J, Yao Y, Wang C, Zhang J, Shu X, Sun X, Li Y, Liu K, Yuan H, Ma X..  (2017)  Covalent binding design strategy: A prospective method for discovery of potent targeted anticancer agents.,  142  [PMID:28986130] [10.1016/j.ejmech.2017.09.024]

Source

Source(1):

• Scientific Literature