ID: ALA2349137

Max Phase: Preclinical

Molecular Formula: C26H20N4O

Molecular Weight: 404.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n[nH]c2c1C(c1c(-c3ccccc3)[nH]c3ccccc13)C=C(c1ccccc1)O2

Standard InChI:  InChI=1S/C26H20N4O/c27-25-23-19(15-21(31-26(23)30-29-25)16-9-3-1-4-10-16)22-18-13-7-8-14-20(18)28-24(22)17-11-5-2-6-12-17/h1-15,19,28H,(H3,27,29,30)

Standard InChI Key:  MMPSUIFZQFTEFL-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: 404.47

Molecular Weight (Monoisotopic): 404.1637

AlogP: 5.71

#Rotatable Bonds: 3

Polar Surface Area: 79.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.67

CX Basic pKa: 4.01

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.11

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