Ethyl (E)-3-((2-((tert-butoxycarbonyl)-L-phenylalanyl)hydrazineylidene)methyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4535315

PubChem CID: 155547600

Max Phase: Preclinical

Molecular Formula: C26H29ClN4O5

Molecular Weight: 512.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C26H29ClN4O5/c1-5-35-24(33)22-19(18-12-11-17(27)14-20(18)29-22)15-28-31-23(32)21(13-16-9-7-6-8-10-16)30-25(34)36-26(2,3)4/h6-12,14-15,21,29H,5,13H2,1-4H3,(H,30,34)(H,31,32)/b28-15+/t21-/m0/s1

Standard InChI Key:  LPDLSNIRFXYFAE-MMOHFDRGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535315

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 512.99

Molecular Weight (Monoisotopic): 512.1826

AlogP: 4.58

#Rotatable Bonds: 8

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.97

CX Basic pKa: 0.86

CX LogP: 4.89

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.06

References

1. van der Vlag R, Guo H, Hapko U, Eleftheriadis N, Monjas L, Dekker FJ, Hirsch AKH..  (2019)  A combinatorial approach for the discovery of drug-like inhibitors of 15-lipoxygenase-1.,  174  [PMID:31026746] [10.1016/j.ejmech.2019.04.021]

Source

Source(1):

• Scientific Literature