Phenyl-epsilon-guanidinocaproate

ID: ALA4740892

PubChem CID: 129716998

Max Phase: Preclinical

Molecular Formula: C13H19N3O2

Molecular Weight: 249.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCCCC(=O)Oc1ccccc1

Standard InChI:  InChI=1S/C13H19N3O2/c14-13(15)16-10-6-2-5-9-12(17)18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H4,14,15,16)

Standard InChI Key:  RKHOXYUPLFGJIK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   16.1113  -10.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1101  -11.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8182  -12.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5278  -11.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250  -10.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164  -10.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4035  -10.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959  -10.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881  -10.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6961  -11.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804  -10.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5726  -10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650  -10.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1572  -10.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4496  -10.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418  -10.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342  -10.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416   -9.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740892

   ---

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: 249.31

Molecular Weight (Monoisotopic): 249.1477

AlogP: 1.64

#Rotatable Bonds: 7

Polar Surface Area: 88.20

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.14

CX LogP: 1.74

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.23

Np Likeness Score: -0.08

References

1. Davoine C,Bouckaert C,Fillet M,Pochet L.  (2020)  Factor XII/XIIa inhibitors: Their discovery, development, and potential indications.,  208  [PMID:32883641] [10.1016/j.ejmech.2020.112753]

Source

Source(1):

• Scientific Literature