(S)-5-(6-Chloro-5-fluoro-2-oxo-1,2-dihydrospiro[benzo[d][1,3]oxazine-4,3'-pyrrolidin]-1'-yl)-N-((6-((2-oxopyridin-1(2H)-yl)methyl)pyridin-3-yl)methyl)nicotinamide

ID: ALA5285047

Max Phase: Preclinical

Molecular Formula: C29H24ClFN6O4

Molecular Weight: 575.00

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)c3)C2)O1

Standard InChI:  InChI=1S/C29H24ClFN6O4/c30-22-6-7-23-25(26(22)31)29(41-28(40)35-23)8-10-37(17-29)21-11-19(14-32-15-21)27(39)34-13-18-4-5-20(33-12-18)16-36-9-2-1-3-24(36)38/h1-7,9,11-12,14-15H,8,10,13,16-17H2,(H,34,39)(H,35,40)/t29-/m1/s1

Standard InChI Key:  YTPBJIKJBISLLI-GDLZYMKVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285047

   ---

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: 575.00

Molecular Weight (Monoisotopic): 574.1532

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 118.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.49

CX Basic pKa: 4.13

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -1.34

References

1. Abdel-Magid AF..  (2023)  Plasma Kallikrein Inhibitors as Potential Treatment for Diabetic Macular Edema, Retinal Vein Occlusion, Hereditary Angioedema and Other Related Diseases.,  14  (2.0): [PMID:36793429] [10.1021/acsmedchemlett.2c00526]

Source

Source(1):

• Scientific Literature