4-(2-((4-chlorophenyl)amino)acetamido)-5-cyano-N-(4-methoxyphenyl)-2-(phenylamino)thiophene-3-carboxamide

ID: ALA5290309

Chembl Id: CHEMBL5290309

Max Phase: Preclinical

Molecular Formula: C27H22ClN5O3S

Molecular Weight: 532.03

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C#N)c2NC(=O)CNc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C27H22ClN5O3S/c1-36-21-13-11-20(12-14-21)31-26(35)24-25(33-23(34)16-30-18-9-7-17(28)8-10-18)22(15-29)37-27(24)32-19-5-3-2-4-6-19/h2-14,30,32H,16H2,1H3,(H,31,35)(H,33,34)

Standard InChI Key:  CLCNGILNZYAEHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290309

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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: 532.03

Molecular Weight (Monoisotopic): 531.1132

AlogP: 6.33

#Rotatable Bonds: 9

Polar Surface Area: 115.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.84

CX Basic pKa: 2.12

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -1.52

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