5-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-4-(4-(morpholinomethyl)phenyl)furan-3-carboxamide

ID: ALA5278498

Max Phase: Preclinical

Molecular Formula: C27H32N2O5

Molecular Weight: 464.56

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1coc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1

Standard InChI:  InChI=1S/C27H32N2O5/c1-4-28-27(32)22-16-34-26(21-13-20(17(2)3)23(30)14-24(21)31)25(22)19-7-5-18(6-8-19)15-29-9-11-33-12-10-29/h5-8,13-14,16-17,30-31H,4,9-12,15H2,1-3H3,(H,28,32)

Standard InChI Key:  FFAFAEOJCRQNBO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278498

   ---

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: 464.56

Molecular Weight (Monoisotopic): 464.2311

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 95.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 7.10

CX LogP: 3.99

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.17

References

1. Mishra SJ, Reynolds TS, Merfeld T, Balch M, Peng S, Deng J, Matts R, Blagg BSJ..  (2022)  Structure-Activity Relationship Study of Tertiary Alcohol Hsp90α-Selective Inhibitors with Novel Binding Mode.,  13  (12.0): [PMID:36518703] [10.1021/acsmedchemlett.2c00327]

Source

Source(1):

• Scientific Literature