(S)-2-(4-(2-(4-(aminomethyl)cyclohexanecarboxamido)-3-phenylpropanamido)phenyl)acetic acid

ID: ALA5286067

Max Phase: Preclinical

Molecular Formula: C25H31N3O4

Molecular Weight: 437.54

Names and Identifiers

Canonical SMILES:  NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30)/t19?,20-,22-/m0/s1

Standard InChI Key:  MHXICYJVWPVGLT-BXBRYHBFSA-N

Molfile:  

 
     RDKit          2D

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    5.3558   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3584    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 13 18  1  0
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 20 22  2  0
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 10 24  1  1
 24 25  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 29 28  1  0
 30 29  2  0
 25 30  1  0
  2 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286067

   ---

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: 437.54

Molecular Weight (Monoisotopic): 437.2315

AlogP: 2.74

#Rotatable Bonds: 9

Polar Surface Area: 121.52

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.60

CX Basic pKa: 10.22

CX LogP: 0.64

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.72

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