sodium 2-(2-(2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy)acetamido)-5-chlorobenzoate

ID: ALA5200284

Cas Number: 1103926-82-4

PubChem CID: 53240409

Product Number: T287019, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H27ClN3NaO5

Molecular Weight: 522.00

Names and Identifiers

Canonical SMILES:  O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C28H28ClN3O5.Na/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36);/q;+1/p-1

Standard InChI Key:  JSHSGBIWNPQCQZ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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   -4.2834   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5729    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2875   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -2.6826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.6374    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
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  6 37  1  0
M  CHG  2  18  -1  38   1
M  END

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: 522.00

Molecular Weight (Monoisotopic): 521.1717

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 99.18

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.37

CX Basic pKa: 7.17

CX LogP: 1.72

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.38

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