ID: ALA4282407

Max Phase: Preclinical

Molecular Formula: C28H29N7O2S

Molecular Weight: 527.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(N/C=N/c2ncc(-c3ccccc3)s2)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C28H29N7O2S/c1-5-37-27(36)24-23(19-11-13-20(14-12-19)35(3)4)22-17(2)33-34-26(22)32-25(24)30-16-31-28-29-15-21(38-28)18-9-7-6-8-10-18/h6-16,23H,5H2,1-4H3,(H,29,30,31)(H2,32,33,34)

Standard InChI Key:  ZYLDRULHTQTXKT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 527.65

Molecular Weight (Monoisotopic): 527.2103

AlogP: 5.19

#Rotatable Bonds: 8

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa: 4.95

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -1.14

References

1. El-Gohary NS, Shaaban MI..  (2018)  Design, synthesis, antimicrobial, antiquorum-sensing and antitumor evaluation of new series of pyrazolopyridine derivatives.,  157  [PMID:30138804] [10.1016/j.ejmech.2018.08.008]

Source

Source(1):

• Scientific Literature