ID: ALA2386816

Max Phase: Preclinical

Molecular Formula: C27H28N8O2

Molecular Weight: 496.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)n[nH]3)cc2)CC1

Standard InChI:  InChI=1S/C27H28N8O2/c1-34-14-16-35(17-15-34)22-11-7-20(8-12-22)26(36)30-25-18-23(32-33-25)19-5-9-21(10-6-19)29-27(37)31-24-4-2-3-13-28-24/h2-13,18H,14-17H2,1H3,(H2,28,29,31,37)(H2,30,32,33,36)

Standard InChI Key:  SDKZHBFUPPRZJU-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: 496.58

Molecular Weight (Monoisotopic): 496.2335

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 118.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa: 7.74

CX LogP: 3.97

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.97

References

1. Lin WH, Hsu JT, Hsieh SY, Chen CT, Song JS, Yen SC, Hsu T, Lu CT, Chen CH, Chou LH, Yang YN, Chiu CH, Chen CP, Tseng YJ, Yen KJ, Yeh CF, Chao YS, Yeh TK, Jiaang WT..  (2013)  Discovery of 3-phenyl-1H-5-pyrazolylamine derivatives containing a urea pharmacophore as potent and efficacious inhibitors of FMS-like tyrosine kinase-3 (FLT3).,  21  (11): [PMID:23618709] [10.1016/j.bmc.2013.03.083]

Source

Source(1):

• Scientific Literature