ethyl 3-(N-[2-(2-oxo-2-pentoxy-ethyl)-1-[[4-[N'-(2-oxo-2-pentoxy-ethyl)carbamimidoyl]phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carbonyl]anilino)propanoate

ID: ALA5206713

Chembl Id: CHEMBL5206713

PubChem CID: 168294908

Max Phase: Preclinical

Molecular Formula: C44H56N6O7

Molecular Weight: 780.97

Names and Identifiers

Canonical SMILES:  CCCCCOC(=O)C/N=C(\N)c1ccc(CC2c3nc4cc(C(=O)N(CCC(=O)OCC)c5ccccc5)ccc4n3CCN2CC(=O)OCCCCC)cc1

Standard InChI:  InChI=1S/C44H56N6O7/c1-4-7-12-26-56-40(52)30-46-42(45)33-18-16-32(17-19-33)28-38-43-47-36-29-34(44(54)49(23-22-39(51)55-6-3)35-14-10-9-11-15-35)20-21-37(36)50(43)25-24-48(38)31-41(53)57-27-13-8-5-2/h9-11,14-21,29,38H,4-8,12-13,22-28,30-31H2,1-3H3,(H2,45,46)

Standard InChI Key:  UOCTXAWVOJAFTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206713

   ---

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: 780.97

Molecular Weight (Monoisotopic): 780.4210

AlogP: 6.41

#Rotatable Bonds: 21

Polar Surface Area: 158.65

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 8.53

CX LogP: 6.65

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: -0.84

References

1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y..  (2022)  Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs.,  228  [PMID:34902735] [10.1016/j.ejmech.2021.114035]

Source

Source(1):

• Scientific Literature