1,3,3-tris(8-carbamimidamidooctyl)-1-{8-[N'-(cyclopropylmethyl)carbamimidamido]octyl}urea trifluoroacetate salt

ID: ALA5174654

PubChem CID: 168273014

Max Phase: Preclinical

Molecular Formula: C51H99F3N14O3

Molecular Weight: 899.42

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C49H98N14O.C2HF3O2/c50-45(51)55-31-17-9-1-5-13-21-35-62(36-22-14-6-2-10-18-32-56-46(52)59-39-42-25-26-42)49(64)63(37-23-15-7-3-11-19-33-57-47(53)60-40-43-27-28-43)38-24-16-8-4-12-20-34-58-48(54)61-41-44-29-30-44;3-2(4,5)1(6)7/h42-44H,1-41H2,(H4,50,51,55)(H3,52,56,59)(H3,53,57,60)(H3,54,58,61);(H,6,7)

Standard InChI Key:  VFFCDKVOVGSFKQ-UHFFFAOYSA-N

Molfile:  

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M  END

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: 899.42

Molecular Weight (Monoisotopic): 898.8048

AlogP: 8.13

#Rotatable Bonds: 42

Polar Surface Area: 229.18

Molecular Species: BASE

HBA: 5

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 4

CX Acidic pKa: ┄

CX Basic pKa: 13.12

CX LogP: 7.60

CX LogD: -2.05

Aromatic Rings: ┄

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: -0.01

References

1. D'Agostino I, Ardino C, Poli G, Sannio F, Lucidi M, Poggialini F, Visaggio D, Rango E, Filippi S, Petricci E, Visca P, Botta L, Docquier JD, Dreassi E..  (2022)  Antibacterial alkylguanidino ureas: Molecular simplification approach, searching for membrane-based MoA.,  231  [PMID:35168113] [10.1016/j.ejmech.2022.114158]

Source

Source(1):

• Scientific Literature