ID: ALA4447489

Max Phase: Preclinical

Molecular Formula: C19H15ClN6O3

Molecular Weight: 410.82

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4c(Cl)cccc43)nn2)cc1

Standard InChI:  InChI=1S/C19H15ClN6O3/c1-29-12-7-5-11(6-8-12)9-26-10-15(22-25-26)18(27)24-23-17-13-3-2-4-14(20)16(13)21-19(17)28/h2-8,10H,9H2,1H3,(H,24,27)(H,21,23,28)

Standard InChI Key:  LCGUJFYKUUQGRH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 410.82

Molecular Weight (Monoisotopic): 410.0894

AlogP: 2.07

#Rotatable Bonds: 5

Polar Surface Area: 110.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.51

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.93

References

1. Aneja B, Khan NS, Khan P, Queen A, Hussain A, Rehman MT, Alajmi MF, El-Seedi HR, Ali S, Hassan MI, Abid M..  (2019)  Design and development of Isatin-triazole hydrazones as potential inhibitors of microtubule affinity-regulating kinase 4 for the therapeutic management of cell proliferation and metastasis.,  163  [PMID:30579124] [10.1016/j.ejmech.2018.12.026]

Source

Source(1):

• Scientific Literature