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

ID: ALA5280618

Chembl Id: CHEMBL5280618

Max Phase: Preclinical

Molecular Formula: C30H60N10O4

Molecular Weight: 504.77

Names and Identifiers

Canonical SMILES:  CC(/N=C(N)/N=C(\N)NCCCCCCN/C(N)=N/C(N)=N/C(C)C1CCCCC1)C1CCCCC1.CC(=O)O.CC(=O)O

Standard InChI:  InChI=1S/C26H52N10.2C2H4O2/c1-19(21-13-7-5-8-14-21)33-25(29)35-23(27)31-17-11-3-4-12-18-32-24(28)36-26(30)34-20(2)22-15-9-6-10-16-22;2*1-2(3)4/h19-22H,3-18H2,1-2H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H3,(H,3,4)

Standard InChI Key:  KMKAFMXIDXVXIH-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: 504.77

Molecular Weight (Monoisotopic): 504.4376

AlogP: 2.92

#Rotatable Bonds: 11

Polar Surface Area: 177.58

Molecular Species: BASE

HBA: 2

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.68

CX LogP: 3.56

CX LogD: -3.64

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: 0.05

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