ID: ALA273090

Max Phase: Preclinical

Molecular Formula: C20H16Cl2FN5

Molecular Weight: 416.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4Cl)ncnc32)cc1

Standard InChI:  InChI=1S/C20H16Cl2FN5/c21-17-4-2-1-3-14(17)9-24-19-16-10-27-28(20(16)26-12-25-19)11-18(22)13-5-7-15(23)8-6-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)

Standard InChI Key:  LXSFCABPGHRETH-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: 416.29

Molecular Weight (Monoisotopic): 415.0767

AlogP: 5.21

#Rotatable Bonds: 6

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.57

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.95

References

1. Manetti F, Brullo C, Magnani M, Mosci F, Chelli B, Crespan E, Schenone S, Naldini A, Bruno O, Trincavelli ML, Maga G, Carraro F, Martini C, Bondavalli F, Botta M..  (2008)  Structure-based optimization of pyrazolo[3,4-d]pyrimidines as Abl inhibitors and antiproliferative agents toward human leukemia cell lines.,  51  (5): [PMID:18257513] [10.1021/jm701240c]

Source

Source(1):

• Scientific Literature