4-((1-((R)-1-(difluoromethoxy)propan-2-yl)-7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1H-imidazo[4,5-c]quinolin-2-yl)methyl)morpholine

ID: ALA4099187

PubChem CID: 122470439

Max Phase: Preclinical

Molecular Formula: C25H29F2N5O4

Molecular Weight: 501.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CN3CCOCC3)n([C@H](C)COC(F)F)c12

Standard InChI:  InChI=1S/C25H29F2N5O4/c1-14(13-35-25(26)27)32-22(12-31-5-7-34-8-6-31)29-20-11-28-19-9-18(23-15(2)30-36-16(23)3)21(33-4)10-17(19)24(20)32/h9-11,14,25H,5-8,12-13H2,1-4H3/t14-/m1/s1

Standard InChI Key:  QZHDKVJVAHXYTH-CQSZACIVSA-N

Molfile:  

     RDKit          2D

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 18 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4099187

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 501.53

Molecular Weight (Monoisotopic): 501.2188

AlogP: 4.50

#Rotatable Bonds: 8

Polar Surface Area: 87.67

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.14

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.42

References

1. Liu Z, Wang P, Chen H, Wold EA, Tian B, Brasier AR, Zhou J..  (2017)  Drug Discovery Targeting Bromodomain-Containing Protein 4.,  60  (11): [PMID:28195723] [10.1021/acs.jmedchem.6b01761]

Source

Source(1):

• Scientific Literature