3-amino-4-oxo-4H-thieno[3,2-c]chromene-2-carbohydrazide

ID: ALA5272211

Chembl Id: CHEMBL5272211

Max Phase: Preclinical

Molecular Formula: C12H9N3O3S

Molecular Weight: 275.29

Names and Identifiers

Canonical SMILES:  NNC(=O)c1sc2c(c1N)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C12H9N3O3S/c13-8-7-9(19-10(8)11(16)15-14)5-3-1-2-4-6(5)18-12(7)17/h1-4H,13-14H2,(H,15,16)

Standard InChI Key:  QUGCIXIJHCQWSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272211

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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: 275.29

Molecular Weight (Monoisotopic): 275.0365

AlogP: 1.19

#Rotatable Bonds: 1

Polar Surface Area: 111.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.71

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.27

Np Likeness Score: -0.91

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature