N-cyclohexyl-2-(3,4-dimethoxyphenethyl)-7-(3,5-dimethylisoxazol-4-yl)imidazo[1,2-a]pyridin-3-amine

ID: ALA4876541

PubChem CID: 164628694

Max Phase: Preclinical

Molecular Formula: C28H34N4O3

Molecular Weight: 474.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1OC

Standard InChI:  InChI=1S/C28H34N4O3/c1-18-27(19(2)35-31-18)21-14-15-32-26(17-21)30-23(28(32)29-22-8-6-5-7-9-22)12-10-20-11-13-24(33-3)25(16-20)34-4/h11,13-17,22,29H,5-10,12H2,1-4H3

Standard InChI Key:  LLQORKQXLLCXHC-UHFFFAOYSA-N

Molfile:  

 
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   36.2067   -4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2059   -5.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6171   -7.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.5446   -4.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876541

   ---

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: 474.61

Molecular Weight (Monoisotopic): 474.2631

AlogP: 6.15

#Rotatable Bonds: 8

Polar Surface Area: 73.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.17

CX LogP: 4.56

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.86

References

1. Muthengi A, Wimalasena VK, Yosief HO, Bikowitz MJ, Sigua LH, Wang T, Li D, Gaieb Z, Dhawan G, Liu S, Erickson J, Amaro RE, Schönbrunn E, Qi J, Zhang W..  (2021)  Development of Dimethylisoxazole-Attached Imidazo[1,2-a]pyridines as Potent and Selective CBP/P300 Inhibitors.,  64  (9.0): [PMID:33872011] [10.1021/acs.jmedchem.0c02232]

Source

Source(1):

• Scientific Literature