ID: ALA3734798

Max Phase: Preclinical

Molecular Formula: C21H22Cl2FN5O

Molecular Weight: 450.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl

Standard InChI:  InChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27)/t12-/m1/s1

Standard InChI Key:  CCASRZWPCOLUMW-GFCCVEGCSA-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: 450.35

Molecular Weight (Monoisotopic): 449.1185

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 77.99

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.12

CX LogP: 3.96

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.05

References

1. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T.  (2016)  Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.,  26  (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049]

Source

Source(1):

• Scientific Literature