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

ID: ALA5276824

Chembl Id: CHEMBL5276824

Max Phase: Preclinical

Molecular Formula: C28H60N10O4

Molecular Weight: 480.75

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H52N10.2C2H4O2/c1-5-7-11-15-19(3)31-23(27)33-21(25)29-17-13-9-10-14-18-30-22(26)34-24(28)32-20(4)16-12-8-6-2;2*1-2(3)4/h19-20H,5-18H2,1-4H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)

Standard InChI Key:  KNWICOMHNYCFLI-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: 2.92

#Rotatable Bonds: 17

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: 11.63

CX LogP: 3.76

CX LogD: -3.54

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.11

Np Likeness Score: 0.07

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