ID: ALA5268533

Max Phase: Preclinical

Molecular Formula: C24H25F3N6O2

Molecular Weight: 486.50

Representations

Canonical SMILES:  Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNC[C@@H]4C)ncn3)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C24H25F3N6O2/c1-15-3-4-18(11-20(15)24(25,26)27)32-23(34)31-17-5-7-19(8-6-17)35-22-12-21(29-14-30-22)33-10-9-28-13-16(33)2/h3-8,11-12,14,16,28H,9-10,13H2,1-2H3,(H2,31,32,34)/t16-/m0/s1

Standard InChI Key:  ZJLMXKMGRCPKRI-INIZCTEOSA-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: 486.50

Molecular Weight (Monoisotopic): 486.1991

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 91.41

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa: 8.88

CX LogP: 5.26

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.46

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