(2R,4R)-N2-(5-(1-amino-3-cyclopropyl-1-(pyridin-2-yl)propyl)-2-fluorophenyl)-N1-(5-chloropyridin-2-yl)-4-methoxypyrrolidine-1,2-dicarboxamide

ID: ALA5286279

Max Phase: Preclinical

Molecular Formula: C29H32ClFN6O3

Molecular Weight: 567.07

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1

Standard InChI:  InChI=1S/C29H32ClFN6O3/c1-40-21-15-24(37(17-21)28(39)36-26-10-8-20(30)16-34-26)27(38)35-23-14-19(7-9-22(23)31)29(32,12-11-18-5-6-18)25-4-2-3-13-33-25/h2-4,7-10,13-14,16,18,21,24H,5-6,11-12,15,17,32H2,1H3,(H,35,38)(H,34,36,39)/t21-,24-,29?/m1/s1

Standard InChI Key:  HMKGSFLIMYOEKX-ZORXERLGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286279

   ---

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: 567.07

Molecular Weight (Monoisotopic): 566.2208

AlogP: 4.92

#Rotatable Bonds: 9

Polar Surface Area: 122.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.24

CX Basic pKa: 7.78

CX LogP: 3.93

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.40

References

1. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(1):

• Scientific Literature