(S)-2-(3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3,2-b]indol-7-yl)propan-2-ol

ID: ALA4067730

PubChem CID: 118196369

Max Phase: Preclinical

Molecular Formula: C30H32FN5O2

Molecular Weight: 513.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1

Standard InChI:  InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)21-16-24-26(32-17-21)22-10-11-23(30(2,3)37)25(31)29(22)36(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1

Standard InChI Key:  OYOOOLZFBKNGEJ-MUUNZHRXSA-N

Molfile:  

     RDKit          2D

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 32 33  1  0
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  5  2  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4067730

   US10112941, Example 278

2. Alternative Forms:

   

   ALA4067730

   2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

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: 513.62

Molecular Weight (Monoisotopic): 513.2540

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 77.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -0.54

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