ID: ALA2349113

Max Phase: Preclinical

Molecular Formula: C27H19ClN4O2

Molecular Weight: 466.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(=O)[nH]c2c1C(c1c(-c3ccccc3)[nH]c3ccccc13)C=C(c1ccc(Cl)cc1)O2

Standard InChI:  InChI=1S/C27H19ClN4O2/c28-17-12-10-15(11-13-17)21-14-19(23-25(29)31-27(33)32-26(23)34-21)22-18-8-4-5-9-20(18)30-24(22)16-6-2-1-3-7-16/h1-14,19,30H,(H3,29,31,32,33)

Standard InChI Key:  DZAHBSXDHUOXHJ-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: 466.93

Molecular Weight (Monoisotopic): 466.1197

AlogP: 5.72

#Rotatable Bonds: 3

Polar Surface Area: 96.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.26

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.47

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.20

References

1. Saundane AR, Vijaykumar K, Vaijinath AV..  (2013)  Synthesis of novel 2-amino-4-(5'-substituted 2'-phenyl-1H-indol-3'-yl)-6-aryl-4H-pyran-3-carbonitrile derivatives as antimicrobial and antioxidant agents.,  23  (7): [PMID:23454016] [10.1016/j.bmcl.2013.02.036]

Source

Source(1):

• Scientific Literature