4-(4-(((3-benzyl-7-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)thio)methyl)-1H-1,2,3-triazol-1-yl)benzoic acid

ID: ALA5266387

Chembl Id: CHEMBL5266387

Max Phase: Preclinical

Molecular Formula: C26H21N5O3S

Molecular Weight: 483.55

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)n(Cc3ccccc3)c(SCc3cn(-c4ccc(C(=O)O)cc4)nn3)nc2c1

Standard InChI:  InChI=1S/C26H21N5O3S/c1-17-7-12-22-23(13-17)27-26(30(24(22)32)14-18-5-3-2-4-6-18)35-16-20-15-31(29-28-20)21-10-8-19(9-11-21)25(33)34/h2-13,15H,14,16H2,1H3,(H,33,34)

Standard InChI Key:  LNMIYHCOSIHDEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266387

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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: 483.55

Molecular Weight (Monoisotopic): 483.1365

AlogP: 4.32

#Rotatable Bonds: 7

Polar Surface Area: 102.90

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.53

CX Basic pKa: 3.24

CX LogP: 5.28

CX LogD: 2.67

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.92

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