ethyl 2-[(2E)-2-(3-amino-5-oxo-1H-pyrazol-4-ylidene)hydrazino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

ID: ALA5289422

Chembl Id: CHEMBL5289422

Max Phase: Preclinical

Molecular Formula: C14H17N5O3S

Molecular Weight: 335.39

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(N/N=C2/C(=O)NN=C2N)sc2c1CCCC2

Standard InChI:  InChI=1S/C14H17N5O3S/c1-2-22-14(21)9-7-5-3-4-6-8(7)23-13(9)19-16-10-11(15)17-18-12(10)20/h19H,2-6H2,1H3,(H3,15,16,17,18,20)

Standard InChI Key:  OHQPCSLCDHCMOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289422

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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: 335.39

Molecular Weight (Monoisotopic): 335.1052

AlogP: 0.97

#Rotatable Bonds: 4

Polar Surface Area: 118.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.11

CX Basic pKa:

CX LogP: 3.58

CX LogD: 3.12

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -1.59

References

1. Zhao Z, Dai X, Li C, Wang X, Tian J, Feng Y, Xie J, Ma C, Nie Z, Fan P, Qian M, He X, Wu S, Zhang Y, Zheng X..  (2020)  Pyrazolone structural motif in medicinal chemistry: Retrospect and prospect.,  186  [PMID:31761383] [10.1016/j.ejmech.2019.111893]

Source

Source(1):

• Scientific Literature