Inditinib

ID: ALA4457608

Chembl Id: CHEMBL4457608

Max Phase: Preclinical

Molecular Formula: C16H10N4O5

Molecular Weight: 338.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N\O

Standard InChI:  InChI=1S/C16H10N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21,23H,(H,18,22)/b15-13-,19-14+

Standard InChI Key:  MDIDMHALYFMVFV-BGBJRWHRSA-N

Alternative Forms

1. Parent:

   

   ALA4457608

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 338.28

Molecular Weight (Monoisotopic): 338.0651

AlogP: 2.27

#Rotatable Bonds: 1

Polar Surface Area: 137.09

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.47

CX Basic pKa: 0.67

CX LogP: 1.43

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.21

Np Likeness Score: -0.08

References

1. Sánchez-Martínez C, Lallena MJ, Sanfeliciano SG, de Dios A..  (2019)  Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019).,  29  (20): [PMID:31477350] [10.1016/j.bmcl.2019.126637]

2. Jeong P,Moon Y,Lee JH,Lee SD,Park J,Lee J,Kim J,Lee HJ,Kim NY,Choi J,Heo JD,Shin JE,Park HW,Kim YG,Han SY,Kim YC.  (2020)  Discovery of orally active indirubin-3'-oxime derivatives as potent type 1 FLT3 inhibitors for acute myeloid leukemia.,  195  [PMID:32272419] [10.1016/j.ejmech.2020.112205]

3. Wang H, Wang Z, Wei C, Wang J, Xu Y, Bai G, Yao Q, Zhang L, Chen Y..  (2021)  Anticancer potential of indirubins in medicinal chemistry: Biological activity, structural modification, and structure-activity relationship.,  223  [PMID:34161865] [10.1016/j.ejmech.2021.113652]

Source

Source(1):

• Scientific Literature