2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole

ID: ALA5185539

Chembl Id: CHEMBL5185539

PubChem CID: 168278867

Max Phase: Preclinical

Molecular Formula: C29H25ClF3N3O2S

Molecular Weight: 572.05

Names and Identifiers

Canonical SMILES:  CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1

Standard InChI:  InChI=1S/C29H25ClF3N3O2S/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)39-28)38-19-6-4-18(5-7-19)37-20-15-36(16-20)12-2-11-31/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)

Standard InChI Key:  ZODICFXFVWCCEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185539

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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: 572.05

Molecular Weight (Monoisotopic): 571.1308

AlogP: 8.42

#Rotatable Bonds: 9

Polar Surface Area: 50.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 6.76

CX LogP: 6.57

CX LogD: 6.48

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.01

References

1. Lu Z, Cao Y, Zhang D, Meng X, Guo B, Kong D, Yang Y..  (2022)  Discovery of Thieno[2,3-e]indazole Derivatives as Novel Oral Selective Estrogen Receptor Degraders with Highly Improved Antitumor Effect and Favorable Druggability.,  65  (7.0): [PMID:35357160] [10.1021/acs.jmedchem.2c00008]

Source

Source(1):

• Scientific Literature