5-methoxy-N-(3-methoxy-4-(2-(pyridin-4-yl)ethoxy)phenyl)-2,2-dimethyl-2H-chromene-6-carboxamide

ID: ALA5280914

Max Phase: Preclinical

Molecular Formula: C27H28N2O5

Molecular Weight: 460.53

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1OCCc1ccncc1

Standard InChI:  InChI=1S/C27H28N2O5/c1-27(2)13-9-20-22(34-27)8-6-21(25(20)32-4)26(30)29-19-5-7-23(24(17-19)31-3)33-16-12-18-10-14-28-15-11-18/h5-11,13-15,17H,12,16H2,1-4H3,(H,29,30)

Standard InChI Key:  UMCJYQKQGPAIQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.3754    3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9109   -1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9119   -3.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
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  4  3  2  0
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 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  2  0
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 32 31  2  0
 33 32  1  0
 34 33  2  0
 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280914

   ---

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: 460.53

Molecular Weight (Monoisotopic): 460.1998

AlogP: 5.16

#Rotatable Bonds: 8

Polar Surface Area: 78.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.45

CX LogP: 4.29

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: 0.20

References

1. Amatya E, Blagg BSJ..  (2023)  Recent advances toward the development of Hsp90 C-terminal inhibitors.,  80  [PMID:36549397] [10.1016/j.bmcl.2022.129111]

Source

Source(1):

• Scientific Literature