Lorlatinib

ID: ALA4436406

Chembl Id: CHEMBL4436406

PubChem CID: 155511865

Max Phase: Preclinical

Molecular Formula: C22H21FN6O2

Molecular Weight: 420.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1Oc2cc(cnc2N)Cc2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21

Standard InChI:  InChI=1S/C22H21FN6O2/c1-12-16-8-14(23)4-5-15(16)22(30)28(2)11-18-17(19(9-24)29(3)27-18)6-13-7-20(31-12)21(25)26-10-13/h4-5,7-8,10,12H,6,11H2,1-3H3,(H2,25,26)/t12-/m1/s1

Standard InChI Key:  UNNQUIYQJKNUQS-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA4436406

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.45

Molecular Weight (Monoisotopic): 420.1710

AlogP: 2.72

#Rotatable Bonds: ┄

Polar Surface Area: 110.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.69

CX LogP: 2.07

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.12

References

1. Kong X, Pan P, Sun H, Xia H, Wang X, Li Y, Hou T..  (2019)  Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK).,  62  (24): [PMID:31419130] [10.1021/acs.jmedchem.9b00446]

Source

Source(1):

• Scientific Literature