N-(2-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl)-2,2-difluoro-2-(p-tolyloxy)acetamide

ID: ALA5094328

PubChem CID: 166631580

Max Phase: Preclinical

Molecular Formula: C26H23Cl2F2N5O3

Molecular Weight: 562.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(OC(F)(F)C(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)cc1

Standard InChI:  InChI=1S/C26H23Cl2F2N5O3/c1-14-3-5-15(6-4-14)38-26(29,30)25(37)31-12-21(36)35-10-8-19-17(13-35)22-16(20-7-9-34(2)33-20)11-18(27)23(28)24(22)32-19/h3-7,9,11,32H,8,10,12-13H2,1-2H3,(H,31,37)

Standard InChI Key:  HLSDREPYQOVXEQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.8512  -13.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.3205  -10.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0246  -10.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8040  -11.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 37 32  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094328

   ---

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: 562.40

Molecular Weight (Monoisotopic): 561.1146

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 92.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.34

CX Basic pKa: 1.95

CX LogP: 4.72

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.52

References

1. Tan J, Wu B, Chen T, Fan C, Zhao J, Xiong C, Feng C, Xiao R, Ding C, Tang W, Zhang A..  (2021)  Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP-AMP Synthase.,  64  (11.0): [PMID:34044539] [10.1021/acs.jmedchem.1c00398]

Source

Source(1):

• Scientific Literature