N-[2-[[(E)-(2,4-dihydroxyphenyl)methyleneamino]carbamoyl]phenyl]furan-2-carboxamide

ID: ALA5206193

Chembl Id: CHEMBL5206193

PubChem CID: 168296513

Max Phase: Preclinical

Molecular Formula: C19H15N3O5

Molecular Weight: 365.35

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1O)c1ccco1

Standard InChI:  InChI=1S/C19H15N3O5/c23-13-8-7-12(16(24)10-13)11-20-22-18(25)14-4-1-2-5-15(14)21-19(26)17-6-3-9-27-17/h1-11,23-24H,(H,21,26)(H,22,25)/b20-11+

Standard InChI Key:  JEAJZXYTONYTDH-RGVLZGJSSA-N

Alternative Forms

1. Parent:

   

   ALA5206193

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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: 365.35

Molecular Weight (Monoisotopic): 365.1012

AlogP: 2.71

#Rotatable Bonds: 5

Polar Surface Area: 124.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.62

CX Basic pKa: 0.58

CX LogP: 3.16

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.41

References

1. Tan L, Zhang J, Wang Y, Wang X, Wang Y, Zhang Z, Shuai W, Wang G, Chen J, Wang C, Ouyang L, Li W..  (2022)  Development of Dual Inhibitors Targeting Epidermal Growth Factor Receptor in Cancer Therapy.,  65  (7.0): [PMID:35311289] [10.1021/acs.jmedchem.1c01714]

2. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source

Source(1):

• Scientific Literature