1-(6,7-dichloro-9-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone

ID: ALA5081956

Chembl Id: CHEMBL5081956

PubChem CID: 138393371

Max Phase: Preclinical

Molecular Formula: C16H14Cl2N4O2

Molecular Weight: 365.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c3c2C1

Standard InChI:  InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)

Standard InChI Key:  UUDFSTGSYHGEEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5081956

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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: 365.22

Molecular Weight (Monoisotopic): 364.0494

AlogP: 2.74

#Rotatable Bonds: 2

Polar Surface Area: 85.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.45

CX Basic pKa: 2.27

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.18

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]

2. Zhao J, Xiao R, Zeng R, He E, Zhang A..  (2022)  Small molecules targeting cGAS-STING pathway for autoimmune disease.,  238  [PMID:35635952] [10.1016/j.ejmech.2022.114480]

Source

Source(1):

• Scientific Literature