3-((4-(Cyclopropylmethoxy)pyridin-2-yl)ethynyl)-6,6-dimethyl-8-(2-morpholinoethoxy)naphtho[2,3-b]benzofuran-11(6H)-one

ID: ALA5186340

Chembl Id: CHEMBL5186340

PubChem CID: 168282662

Max Phase: Preclinical

Molecular Formula: C35H34N2O5

Molecular Weight: 562.67

Names and Identifiers

Canonical SMILES:  CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21

Standard InChI:  InChI=1S/C35H34N2O5/c1-35(2)30-21-26(40-18-15-37-13-16-39-17-14-37)8-10-28(30)33(38)32-29-9-6-23(19-31(29)42-34(32)35)5-7-25-20-27(11-12-36-25)41-22-24-3-4-24/h6,8-12,19-21,24H,3-4,13-18,22H2,1-2H3

Standard InChI Key:  HFDYFIJWKPLZKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186340

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 562.67

Molecular Weight (Monoisotopic): 562.2468

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 74.03

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 5.77

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.31

References

1. Ito T, Kinoshita K, Tomizawa M, Shinohara S, Nishii H, Matsushita M, Hattori K, Kohchi Y, Kohchi M, Hayase T, Watanabe F, Hasegawa K, Tanaka H, Kuramoto S, Takanashi K, Oikawa N..  (2022)  Discovery of CH7057288 as an Orally Bioavailable, Selective, and Potent pan-TRK Inhibitor.,  65  (18.0): [PMID:36066182] [10.1021/acs.jmedchem.2c01099]

Source

Source(1):

• Scientific Literature