(S)-N,N'-(1,3-phenylene)bis(2-((S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)acetamide)

ID: ALA5204092

Chembl Id: CHEMBL5204092

PubChem CID: 137451856

Max Phase: Preclinical

Molecular Formula: C42H58N8O2

Molecular Weight: 706.98

Names and Identifiers

Canonical SMILES:  CCCCCCN1C(=N)N(CC(=O)Nc2cccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCCCC)C3=N)c2)C[C@@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C42H58N8O2/c1-3-5-7-15-24-49-37(26-33-18-11-9-12-19-33)29-47(41(49)43)31-39(51)45-35-22-17-23-36(28-35)46-40(52)32-48-30-38(27-34-20-13-10-14-21-34)50(42(48)44)25-16-8-6-4-2/h9-14,17-23,28,37-38,43-44H,3-8,15-16,24-27,29-32H2,1-2H3,(H,45,51)(H,46,52)/t37-,38-/m0/s1

Standard InChI Key:  OYQITAVARUCGAB-UWXQCODUSA-N

Alternative Forms

1. Parent:

   

   ALA5204092

   ---

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: 706.98

Molecular Weight (Monoisotopic): 706.4683

AlogP: 7.05

#Rotatable Bonds: 20

Polar Surface Area: 118.86

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.91

CX Basic pKa: 11.44

CX LogP: 7.76

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.54

References

1. Kim SH, Semenya D, Castagnolo D..  (2021)  Antimicrobial drugs bearing guanidine moieties: A review.,  216  [PMID:33640673] [10.1016/j.ejmech.2021.113293]

Source

Source(1):

• Scientific Literature