ID: ALA5282133

Max Phase: Preclinical

Molecular Formula: C24H20F3N7O3

Molecular Weight: 511.46

Representations

Canonical SMILES:  CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2)ncn1

Standard InChI:  InChI=1S/C24H20F3N7O3/c1-14-11-34(13-30-14)19-8-16(24(25,26)27)7-18(9-19)33-23(36)32-17-3-5-20(6-4-17)37-22-10-21(28-12-29-22)31-15(2)35/h3-13H,1-2H3,(H2,32,33,36)(H,28,29,31,35)

Standard InChI Key:  OTQQECSAVKIBIK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 511.46

Molecular Weight (Monoisotopic): 511.1580

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 123.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 5.91

CX LogP: 3.89

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.72

References

1. Liang X, Wang B, Chen C, Wang A, Hu C, Zou F, Yu K, Liu Q, Li F, Hu Z, Lu T, Wang J, Wang L, Weisberg EL, Li L, Xia R, Wang W, Ren T, Ge J, Liu J, Liu Q..  (2019)  Discovery of N-(4-(6-Acetamidopyrimidin-4-yloxy)phenyl)-2-(2-(trifluoromethyl)phenyl)acetamide (CHMFL-FLT3-335) as a Potent FMS-like Tyrosine Kinase 3 Internal Tandem Duplication (FLT3-ITD) Mutant Selective Inhibitor for Acute Myeloid Leukemia.,  62  (2): [PMID:30565931] [10.1021/acs.jmedchem.8b01594]

Source

Source(1):

• Scientific Literature