1-(2-((1R,3S,5R)-3-((S)-1-(3-chloro-2-fluorophenyl)ethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

ID: ALA4753864

PubChem CID: 162653617

Max Phase: Preclinical

Molecular Formula: C23H22ClFN6O3

Molecular Weight: 484.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cccnc21)c1cccc(Cl)c1F

Standard InChI:  InChI=1S/C23H22ClFN6O3/c1-11(13-4-2-6-15(24)19(13)25)28-23(34)17-9-12-8-16(12)31(17)18(32)10-30-22-14(5-3-7-27-22)20(29-30)21(26)33/h2-7,11-12,16-17H,8-10H2,1H3,(H2,26,33)(H,28,34)/t11-,12+,16+,17-/m0/s1

Standard InChI Key:  SOXWMGIJZSBBEW-SONRMIBWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4753864

   ---

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: 484.92

Molecular Weight (Monoisotopic): 484.1426

AlogP: 2.19

#Rotatable Bonds: 6

Polar Surface Area: 123.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.78

CX Basic pKa: ┄

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.35

References

1. Cheng KJ,Hsieh CM,Nepali K,Liou JP.  (2020)  Ocular Disease Therapeutics: Design and Delivery of Drugs for Diseases of the Eye.,  63  (19.0): [PMID:32482069] [10.1021/acs.jmedchem.9b01033]

Source

Source(1):

• Scientific Literature