1-allyl-3-[N-(4-aminobutyl)carbamimidoyl]urea

ID: ALA4475331

PubChem CID: 155537542

Max Phase: Preclinical

Molecular Formula: C9H19N5O

Molecular Weight: 213.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCNC(=O)NC(=N)NCCCCN

Standard InChI:  InChI=1S/C9H19N5O/c1-2-6-13-9(15)14-8(11)12-7-4-3-5-10/h2H,1,3-7,10H2,(H4,11,12,13,14,15)

Standard InChI Key:  IYLXUWKACUZZLD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   17.1610   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8687   -2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5764   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2841   -2.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9918   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6996   -2.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9918   -3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4073   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1150   -2.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4073   -3.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8227   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5304   -2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2381   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9458   -2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6535   -2.9386    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  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  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
M  END

Alternative Forms

1. Parent:

   

   ALA4475331

   ---

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: 213.28

Molecular Weight (Monoisotopic): 213.1590

AlogP: -0.27

#Rotatable Bonds: 6

Polar Surface Area: 103.03

Molecular Species: BASE

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 10.33

CX LogP: -0.83

CX LogD: -5.27

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.18

Np Likeness Score: -0.44

References

1. Magri A, Mokrane O, Lauder K, Patel AH, Castagnolo D..  (2019)  Synthesis, biological evaluation and mode of action studies of novel amidinourea inhibitors of hepatitis C virus (HCV).,  29  (5): [PMID:30661824] [10.1016/j.bmcl.2019.01.008]

Source

Source(1):

• Scientific Literature