tert-Butyl-1-(4-(N'-(tert-butoxycarbonyl)carbamimidoyl)benzyl)-8-(1-(pyrrolidine-1-carbonyl)cyclopentyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazine-2(1H)-carboxylate

ID: ALA3961893

Max Phase: Preclinical

Molecular Formula: C38H50N6O5

Molecular Weight: 670.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)/N=C(\N)c1ccc(CC2c3nc4cc(C5(C(=O)N6CCCC6)CCCC5)ccc4n3CCN2C(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C38H50N6O5/c1-36(2,3)48-34(46)41-31(39)26-13-11-25(12-14-26)23-30-32-40-28-24-27(38(17-7-8-18-38)33(45)42-19-9-10-20-42)15-16-29(28)43(32)21-22-44(30)35(47)49-37(4,5)6/h11-16,24,30H,7-10,17-23H2,1-6H3,(H2,39,41,46)

Standard InChI Key:  QMUFQBIQMQJUED-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3961893

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 670.86

Molecular Weight (Monoisotopic): 670.3843

AlogP: 6.65

#Rotatable Bonds: 5

Polar Surface Area: 132.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.24

Np Likeness Score: -0.75

References

1. Chen D, Shi J, Liu J, Zhang X, Deng X, Yang Y, Cui S, Zhu Q, Gong G, Xu Y..  (2017)  Design, synthesis and antithrombotic evaluation of novel non-peptide thrombin inhibitors.,  25  (2): [PMID:27884512] [10.1016/j.bmc.2016.11.012]

Source

Source(1):

• Scientific Literature