N-(5,6-dimethoxypyridin-2-yl)-N-(3-fluorobenzyl)-5-methoxy-2,2-dimethyl-2H-chromene-6-carboxamide

ID: ALA4540960

PubChem CID: 155551029

Max Phase: Preclinical

Molecular Formula: C27H27FN2O5

Molecular Weight: 478.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(Cc2cccc(F)c2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC

Standard InChI:  InChI=1S/C27H27FN2O5/c1-27(2)14-13-19-21(35-27)10-9-20(24(19)33-4)26(31)30(16-17-7-6-8-18(28)15-17)23-12-11-22(32-3)25(29-23)34-5/h6-15H,16H2,1-5H3

Standard InChI Key:  BYFYEFLUFVROPL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540960

   ---

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: 478.52

Molecular Weight (Monoisotopic): 478.1904

AlogP: 5.28

#Rotatable Bonds: 7

Polar Surface Area: 70.12

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.21

References

1. Kim HS, Hoang VH, Hong M, Chul Kim K, Ann J, Nguyen CT, Seo JH, Choi H, Yong Kim J, Kim KW, Sub Byun W, Lee S, Lee S, Suh YG, Chen J, Park HJ, Cho TM, Kim JY, Seo JH, Lee J..  (2019)  Investigation of B,C-ring truncated deguelin derivatives as heat shock protein 90 (HSP90) inhibitors for use as anti-breast cancer agents.,  27  (7): [PMID:30827868] [10.1016/j.bmc.2019.02.040]

Source

Source(1):

• Scientific Literature