acetic acid(1E)-1-[amino-[6-[[(E)-N'-[(E)-N'-(1,4-dimethylpentyl)carbamimidoyl]carbamimidoyl]amino]hexylamino]methylene]-2-(1,4-dimethylpentyl)guanidine

ID: ALA5267797

Chembl Id: CHEMBL5267797

Max Phase: Preclinical

Molecular Formula: C28H60N10O4

Molecular Weight: 480.75

Names and Identifiers

Canonical SMILES:  CC(=O)O.CC(=O)O.CC(C)CCC(C)/N=C(N)/N=C(\N)NCCCCCCN/C(N)=N/C(N)=N/C(C)CCC(C)C

Standard InChI:  InChI=1S/C24H52N10.2C2H4O2/c1-17(2)11-13-19(5)31-23(27)33-21(25)29-15-9-7-8-10-16-30-22(26)34-24(28)32-20(6)14-12-18(3)4;2*1-2(3)4/h17-20H,7-16H2,1-6H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)

Standard InChI Key:  NNVYBHHPZRYKQA-UHFFFAOYSA-N

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: 480.75

Molecular Weight (Monoisotopic): 480.4376

AlogP: 2.63

#Rotatable Bonds: 15

Polar Surface Area: 177.58

Molecular Species: BASE

HBA: 2

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.65

CX LogP: 3.45

CX LogD: -3.86

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: 0.04

References

1. Kathuria D, Raul AD, Wanjari P, Bharatam PV..  (2021)  Biguanides: Species with versatile therapeutic applications.,  219  [PMID:33857729] [10.1016/j.ejmech.2021.113378]

Source

Source(1):

• Scientific Literature