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

ID: ALA5284982

Max Phase: Preclinical

Molecular Formula: C31H35ClFN5O3

Molecular Weight: 580.10

Names and Identifiers

Canonical SMILES:  CCO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C31H35ClFN5O3/c1-2-41-24-18-27(38(19-24)30(40)36-23-11-9-22(32)10-12-23)29(39)37-26-17-21(8-13-25(26)33)31(34,15-14-20-6-7-20)28-5-3-4-16-35-28/h3-5,8-13,16-17,20,24,27H,2,6-7,14-15,18-19,34H2,1H3,(H,36,40)(H,37,39)/t24-,27-,31?/m1/s1

Standard InChI Key:  QEFUQMCJIJWYKH-QPLSPKJVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284982

   ---

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: 580.10

Molecular Weight (Monoisotopic): 579.2412

AlogP: 5.92

#Rotatable Bonds: 10

Polar Surface Area: 109.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 7.78

CX LogP: 4.91

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -1.38

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