(2E)-1-[(E)-4-[(2E)-5-carbamoyl-2-[2-(2-ethyl-5-methyl-pyrazol-3-yl)-2-oxo-ethylidene]-7-methoxy-3H-benzimidazol-1-yl]but-2-enyl]-2-[2-(2-ethyl-5-methyl-pyrazol-3-yl)-2-oxo-ethylidene]-7-(3-morpholinopropyl)-3H-benzimidazole-5-carboxamide

ID: ALA5290385

Max Phase: Preclinical

Molecular Formula: C44H53N11O6

Molecular Weight: 831.98

Names and Identifiers

Canonical SMILES:  CCn1nc(C)cc1C(=O)/C=C1\Nc2cc(C(N)=O)cc(CCCN3CCOCC3)c2N1C/C=C/CN1/C(=C/C(=O)c2cc(C)nn2CC)Nc2cc(C(N)=O)cc(OC)c21

Standard InChI:  InChI=1S/C44H53N11O6/c1-6-54-34(19-27(3)49-54)36(56)25-39-47-32-22-30(43(45)58)21-29(11-10-12-51-15-17-61-18-16-51)41(32)52(39)13-8-9-14-53-40(26-37(57)35-20-28(4)50-55(35)7-2)48-33-23-31(44(46)59)24-38(60-5)42(33)53/h8-9,19-26,47-48H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)/b9-8+,39-25+,40-26+

Standard InChI Key:  ZZHLDEAPTQVDFC-NTEPOFGFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290385

   ---

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: 831.98

Molecular Weight (Monoisotopic): 831.4180

AlogP: 4.38

#Rotatable Bonds: 17

Polar Surface Area: 208.20

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 3.04

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: -0.75

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

• Scientific Literature