1-(but-2-enyl)-3-(6-(4-imino-2-oxo-1,3,5-triazacyclotridecan-1-yl)hexyl)guanidine

ID: ALA3558803

Chembl Id: CHEMBL3558803

PubChem CID: 117763334

Max Phase: Preclinical

Molecular Formula: C21H41N7O

Molecular Weight: 407.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O

Standard InChI:  InChI=1S/C21H41N7O/c1-2-3-14-24-19(22)25-15-11-7-9-13-18-28-17-12-8-5-4-6-10-16-26-20(23)27-21(28)29/h2-3H,4-18H2,1H3,(H3,22,24,25)(H3,23,26,27,29)/b3-2+

Standard InChI Key:  MQRCCZWQVAUFHV-NSCUHMNNSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3558803

   ---

2. Parent:

   

   ALA3558803

   1-[6-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-2-[(E)-but-2-enyl]guanidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.61

Molecular Weight (Monoisotopic): 407.3373

AlogP: 3.13

#Rotatable Bonds: 9

Polar Surface Area: 116.13

Molecular Species: BASE

HBA: 3

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.29

CX Basic pKa: 12.21

CX LogP: 2.58

CX LogD: 0.52

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.15

Np Likeness Score: 0.14

References

1. Maccari G, Deodato D, Fiorucci D, Orofino F, Truglio GI, Pasero C, Martini R, De Luca F, Docquier JD, Botta M..  (2017)  Design and synthesis of a novel inhibitor of T. Viride chitinase through an in silico target fishing protocol.,  27  (15): [PMID:28610983] [10.1016/j.bmcl.2017.06.016]

Source

Source(1):

• Scientific Literature