ID: ALA4451728

Max Phase: Preclinical

Molecular Formula: C25H24N6O5

Molecular Weight: 488.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)cc(OC)c3)n2)cc1

Standard InChI:  InChI=1S/C25H24N6O5/c1-34-18-10-8-17(9-11-18)26-23(32)15-31-29-24(28-30-31)21-6-4-5-7-22(21)27-25(33)16-12-19(35-2)14-20(13-16)36-3/h4-14H,15H2,1-3H3,(H,26,32)(H,27,33)

Standard InChI Key:  NXJOAQYKROEWPP-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: 488.50

Molecular Weight (Monoisotopic): 488.1808

AlogP: 3.26

#Rotatable Bonds: 9

Polar Surface Area: 129.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.81

References

1. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source

Source(1):

• Scientific Literature