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

ID: ALA5169363

Chembl Id: CHEMBL5169363

PubChem CID: 168269335

Max Phase: Preclinical

Molecular Formula: C42H52N6O7

Molecular Weight: 752.91

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN(CC(=O)OC(C)(C)C)C1Cc1ccc(/C(N)=N/CC(=O)OC(C)(C)C)cc1)c1ccccc1

Standard InChI:  InChI=1S/C42H52N6O7/c1-8-53-35(49)20-21-47(31-12-10-9-11-13-31)40(52)30-18-19-33-32(25-30)45-39-34(46(22-23-48(33)39)27-37(51)55-42(5,6)7)24-28-14-16-29(17-15-28)38(43)44-26-36(50)54-41(2,3)4/h9-19,25,34H,8,20-24,26-27H2,1-7H3,(H2,43,44)

Standard InChI Key:  XHTDYHFEKDYYCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169363

   ---

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: 752.91

Molecular Weight (Monoisotopic): 752.3897

AlogP: 5.62

#Rotatable Bonds: 13

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: 5.22

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: -0.93

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