ID: ALA4293128

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N4O3

Molecular Weight: 391.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H12Cl2N4O3/c18-13-2-1-10(15(19)5-13)9-26-14-3-11(6-21-8-14)12-4-16(23(24)25)17(20)22-7-12/h1-8H,9H2,(H2,20,22)

Standard InChI Key:  DAJSYFWBEZYECY-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: 391.21

Molecular Weight (Monoisotopic): 390.0286

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 104.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.43

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.37

References

1. Lim JW, Kim SK, Choi SY, Kim DH, Gadhe CG, Lee HN, Kim HJ, Kim J, Cho SJ, Hwang H, Seong J, Jeong KS, Lee JY, Lim SM, Lee JW, Pae AN..  (2018)  Identification of crizotinib derivatives as potent SHIP2 inhibitors for the treatment of Alzheimer's disease.,  157  [PMID:30103190] [10.1016/j.ejmech.2018.07.071]

Source

Source(1):

• Scientific Literature