Larotrectinib

ID: ALA4856292

Chembl Id: CHEMBL4856292

PubChem CID: 121333495

Max Phase: Preclinical

Molecular Formula: C21H22F2N6O2

Molecular Weight: 428.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1

Standard InChI:  InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m1/s1

Standard InChI Key:  NYNZQNWKBKUAII-KDOFPFPSSA-N

Alternative Forms

1. Parent:

   

   ALA4856292

   ---

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: 428.44

Molecular Weight (Monoisotopic): 428.1772

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 86.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.94

CX Basic pKa: 0.70

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -1.76

References

1. Wu T, Zhang C, Lv R, Qin Q, Liu N, Yin W, Wang R, Sun Y, Wang X, Sun Y, Zhao D, Cheng M..  (2021)  Design, synthesis, biological evaluation and pharmacophore model analysis of novel tetrahydropyrrolo[3,4-c]pyrazol derivatives as potential TRKs inhibitors.,  223  [PMID:34171657] [10.1016/j.ejmech.2021.113627]

2. Li MC, Lin WH, Wang PC, Su YC, Chen PY, Fan CM, Chen CP, Huang CL, Chiu CH, Chang L, Chen CT, Yeh TK, Hsieh HP..  (2021)  Design and synthesis of novel orally selective and type II pan-TRK inhibitors to overcome mutations by property-driven optimization.,  224  [PMID:34303872] [10.1016/j.ejmech.2021.113673]

3. Wu T, Qin Q, Lv R, Liu N, Yin W, Hao C, Sun Y, Zhang C, Sun Y, Zhao D, Cheng M..  (2022)  Discovery of quinazoline derivatives CZw-124 as a pan-TRK inhibitor with potent anticancer effects in vitro and in vivo.,  238  [PMID:35617855] [10.1016/j.ejmech.2022.114451]

Source

Source(1):

• Scientific Literature