ID: ALA5273202

Max Phase: Preclinical

Molecular Formula: C24H25N9O

Molecular Weight: 455.53

Representations

Canonical SMILES:  OCCN1CCN(c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c3cn[nH]c3n2)CC1

Standard InChI:  InChI=1S/C24H25N9O/c34-14-13-32-9-11-33(12-10-32)24-29-22(18-15-25-31-23(18)30-24)26-17-7-5-16(6-8-17)21-27-19-3-1-2-4-20(19)28-21/h1-8,15,34H,9-14H2,(H,27,28)(H2,25,26,29,30,31)

Standard InChI Key:  IFBCRQXCMUYDPN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 455.53

Molecular Weight (Monoisotopic): 455.2182

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 121.88

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.34

CX Basic pKa: 9.77

CX LogP: 2.88

CX LogD: 2.76

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.73

References

1. Singla P, Luxami V, Singh R, Tandon V, Paul K..  (2017)  Novel pyrazolo[3,4-d]pyrimidine with 4-(1H-benzimidazol-2-yl)-phenylamine as broad spectrum anticancer agents: Synthesis, cell based assay, topoisomerase inhibition, DNA intercalation and bovine serum albumin studies.,  126  [PMID:27744184] [10.1016/j.ejmech.2016.09.093]

Source

Source(1):

• Scientific Literature