4-acetamido-5-(2-(3,4-dihydroxybenzylidene)hydrazine-1-carbonyl)-N-(4-methoxyphenyl)-2-(phenylamino)thiophene-3-carboxamide

ID: ALA5268406

Chembl Id: CHEMBL5268406

Max Phase: Preclinical

Molecular Formula: C28H25N5O6S

Molecular Weight: 559.60

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)N/N=C/c3ccc(O)c(O)c3)c2NC(C)=O)cc1

Standard InChI:  InChI=1S/C28H25N5O6S/c1-16(34)30-24-23(26(37)31-19-9-11-20(39-2)12-10-19)28(32-18-6-4-3-5-7-18)40-25(24)27(38)33-29-15-17-8-13-21(35)22(36)14-17/h3-15,32,35-36H,1-2H3,(H,30,34)(H,31,37)(H,33,38)/b29-15+

Standard InChI Key:  MOTFKPFRGPPMMG-WKULSOCRSA-N

Alternative Forms

1. Parent:

   

   ALA5268406

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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: 559.60

Molecular Weight (Monoisotopic): 559.1526

AlogP: 4.89

#Rotatable Bonds: 9

Polar Surface Area: 161.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.92

CX Basic pKa: 1.13

CX LogP: 6.00

CX LogD: 5.98

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -1.11

References

1. 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