(S)-6-(4-(diethylcarbamoyl)phenyl)-N-(3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl)-3H-imidazo[4,5-b]pyridine-5-carboxamide

ID: ALA5182857

PubChem CID: 168284094

Max Phase: Preclinical

Molecular Formula: C28H29FN6O3

Molecular Weight: 516.58

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1ccc(-c2cc3nc[nH]c3nc2C(=O)N[C@@H](Cc2ccccc2F)C(=O)NC)cc1

Standard InChI:  InChI=1S/C28H29FN6O3/c1-4-35(5-2)28(38)18-12-10-17(11-13-18)20-15-22-25(32-16-31-22)34-24(20)27(37)33-23(26(36)30-3)14-19-8-6-7-9-21(19)29/h6-13,15-16,23H,4-5,14H2,1-3H3,(H,30,36)(H,33,37)(H,31,32,34)/t23-/m0/s1

Standard InChI Key:  UCHKYNGLDMNIHU-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5182857

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 516.58

Molecular Weight (Monoisotopic): 516.2285

AlogP: 3.33

#Rotatable Bonds: 9

Polar Surface Area: 120.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.72

CX Basic pKa: 2.35

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -1.19

References

1. Proj M, Bozovičar K, Hrast M, Frlan R, Gobec S..  (2022)  DNA-encoded library screening on two validated enzymes of the peptidoglycan biosynthetic pathway.,  73  [PMID:35917835] [10.1016/j.bmcl.2022.128915]

Source

Source(1):

• Scientific Literature