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

ID: ALA5289724

Chembl Id: CHEMBL5289724

Max Phase: Preclinical

Molecular Formula: C28H52N10O4

Molecular Weight: 472.69

Names and Identifiers

Canonical SMILES:  CC(=O)O.CC(=O)O.NC(=N\C1CC2CCC1C2)/N=C(\N)NCCCCCCN/C(N)=N/C(N)=N/C1CC2CCC1C2

Standard InChI:  InChI=1S/C24H44N10.2C2H4O2/c25-21(33-23(27)31-19-13-15-5-7-17(19)11-15)29-9-3-1-2-4-10-30-22(26)34-24(28)32-20-14-16-6-8-18(20)12-16;2*1-2(3)4/h15-20H,1-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)

Standard InChI Key:  MIRKMWHQAPHGLR-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: 472.69

Molecular Weight (Monoisotopic): 472.3750

AlogP: 1.36

#Rotatable Bonds: 9

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: 11.73

CX LogP: 1.59

CX LogD: -5.50

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: 0.13

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