1,3-bis(8-guanidinooctyl)-1,3-bis(8-(3-methylguanidino)octyl)urea

ID: ALA4475091

PubChem CID: 155537328

Max Phase: Preclinical

Molecular Formula: C39H84N14O

Molecular Weight: 765.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NC

Standard InChI:  InChI=1S/C39H84N14O/c1-46-37(44)50-29-21-13-5-9-17-25-33-52(31-23-15-7-3-11-19-27-48-35(40)41)39(54)53(32-24-16-8-4-12-20-28-49-36(42)43)34-26-18-10-6-14-22-30-51-38(45)47-2/h3-34H2,1-2H3,(H4,40,41,48)(H4,42,43,49)(H3,44,46,50)(H3,45,47,51)

Standard InChI Key:  LBEBBJAIKFCPCI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475091

   ---

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: 765.20

Molecular Weight (Monoisotopic): 764.6953

AlogP: 5.53

#Rotatable Bonds: 36

Polar Surface Area: 243.17

Molecular Species: BASE

HBA: 5

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 4

CX Acidic pKa: ┄

CX Basic pKa: 12.98

CX LogP: 4.99

CX LogD: -4.67

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.02

Np Likeness Score: 0.12

References

1. Pasero C, D'Agostino I, De Luca F, Zamperini C, Deodato D, Truglio GI, Sannio F, Del Prete R, Ferraro T, Visaggio D, Mancini A, Guglielmi MB, Visca P, Docquier JD, Botta M..  (2018)  Alkyl-guanidine Compounds as Potent Broad-Spectrum Antibacterial Agents: Chemical Library Extension and Biological Characterization.,  61  (20): [PMID:30265809] [10.1021/acs.jmedchem.8b00619]

Source

Source(1):

• Scientific Literature