7-(2-(3-(cyclohexanecarboxamido)propyl)hydrazinyl)-2-(4'-methoxybiphenyl-4-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

ID: ALA4532014

PubChem CID: 155546383

Max Phase: Preclinical

Molecular Formula: C30H35N7O3

Molecular Weight: 541.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(-c3nc4c(NNCCCNC(=O)C5CCCCC5)c(C(N)=O)cnc4[nH]3)cc2)cc1

Standard InChI:  InChI=1S/C30H35N7O3/c1-40-23-14-12-20(13-15-23)19-8-10-21(11-9-19)28-35-26-25(24(27(31)38)18-33-29(26)36-28)37-34-17-5-16-32-30(39)22-6-3-2-4-7-22/h8-15,18,22,34H,2-7,16-17H2,1H3,(H2,31,38)(H,32,39)(H2,33,35,36,37)

Standard InChI Key:  UPTOVWHBPYWOJR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 36 37  1  0
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 38 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532014

   ---

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: 541.66

Molecular Weight (Monoisotopic): 541.2801

AlogP: 4.40

#Rotatable Bonds: 11

Polar Surface Area: 147.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.59

CX Basic pKa: 5.44

CX LogP: 4.23

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.89

References

1. Sintim HO, Mikek CG, Wang M, Sooreshjani MA..  (2019)  Interrupting cyclic dinucleotide-cGAS-STING axis with small molecules.,  10  (12): [PMID:32206239] [10.1039/C8MD00555A]

Source

Source(1):

• Scientific Literature